Spectroscopic analysis of vibronic relaxation pathways in molecular spin qubit [Ho(W5O18)2]9−: sparse spectra are key

Molecular vibrations play a key role in magnetic relaxation processes of molecular spin qubits as they couple to spin states, leading to the loss of quantum information. Direct experimental determination of vibronic coupling is crucial to understand and control the spin dynamics of these nano-objects, which represent the limit of miniaturization for quantum devices. Herein, we measure the vibrational properties of the molecular spin qubit $[$Ho(W$_5$O$_{18}$)$_2]^{9-}$ by means of magneto-infrared spectroscopy. Our results allow us to unravel the vibrational decoherence pathways in combination with $ab$ $initio$ calculations including vibronic coupling. We observe field-induced spectral cha…

ChemInform Abstract: Coherence and Organisation in Lanthanoid Complexes: From Single Ion Magnets to Spin Qubits

Molecular magnetism is reaching a degree of development that will allow for the rational design of sophisticated systems. Among these, here we will focus on those that display single-molecule magnetic behaviour, i.e. classical memories, and on magnetic molecules that can be used as molecular spin qubits, the irreducible components of any quantum technology. Compared with candidates developed from physics, a major advantage of molecular spin qubits stems from the power of chemistry for the tailored and inexpensive synthesis of new systems for their experimental study; in particular, the so-called lanthanoid-based single-ion magnets, which have for a long time been one of the hottest topics i…

Custom coordination environments for lanthanoids: tripodal ligands achieve near-perfect octahedral coordination for two dysprosium-based molecular nanomagnets

Controlling the coordination sphere of lanthanoid complexes is a challenging critical step toward controlling their relaxation properties. Here we present the synthesis of hexacoordinated dysprosium single-molecule magnets, where tripodal ligands achieve a near-perfect octahedral coordination. We perform a complete experimental and theoretical investigation of their magnetic properties, including a full single-crystal magnetic anisotropy analysis. The combination of electrostatic and crystal-field computational tools (SIMPRE and CONDON codes) allows us to explain the static behavior of these systems in detail. NRF-2015R1A2A1A10055658 Grant NRF-2012-0008901 NRF2010-0020209 ERC-CoG-647301 DEC…

Exploring the High-Temperature Frontier in Molecular Nanomagnets: From Lanthanides to Actinides.

Molecular nanomagnets based on mononuclear metal complexes, also known as single-ion magnets (SIMs), are crossing challenging boundaries in molecular magnetism. From an experimental point of view, this class of magnetic molecules has expanded from lanthanoid complexes to both d-transition metal and actinoid complexes. From a theoretical point of view, more and more improved models have been developed, and we are now able not only to calculate the electronic structure of these systems on the basis of their molecular structures but also to unveil the role of vibrations in the magnetic relaxation processes, at least for lanthanoid and d-transition metal SIMs. This knowledge has allowed us to o…

A SIM-MOF: Three-Dimensional Organisation of Single-Ion Magnets with Anion-Exchange Capabilities

The formation of a metal-organic framework (MOF) with nodes that have single-molecule magnet (SMM) behaviour has been achieved by using mononuclear lanthanoid analogues, also known as single-ion magnets (SIMs), which enormously simplifies the challenging issue of making SMM-MOFs. Here we present a rational design of a family of MOFs, [Ln(bipyNO)4](TfO)3⋅x solvent (Ln=Tb (1); Dy (2); Ho (3); Er (4); TfO=triflate), in which the lanthanoid centres have an square-antiprismatic coordination environment suitable for SIM behaviour. Magnetic measurements confirm the existence of slow magnetic relaxation typical of SMMs, which has been rationalised by means of a radial effective charge model. In add…

Data-driven design of molecular nanomagnets

AbstractThree decades of research in molecular nanomagnets have raised their magnetic memories from liquid helium to liquid nitrogen temperature thanks to a wise choice of the magnetic ion and coordination environment. Still, serendipity and chemical intuition played a main role. In order to establish a powerful framework for statistically driven chemical design, here we collected chemical and physical data for lanthanide-based nanomagnets, catalogued over 1400 published experiments, developed an interactive dashboard (SIMDAVIS) to visualise the dataset, and applied inferential statistical analysis. Our analysis shows that the Arrhenius energy barrier correlates unexpectedly well with the m…

Design of high-temperature f-block molecular nanomagnets through the control of vibration-induced spin relaxation† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c9sc03133b

An efficient general first-principles methodology to simulate vibration-induced spin relaxation in f-block molecular nanomagnets that drastically reduces the computation time.

Experimental determination of single molecule toroic behaviour in a Dy8 single molecule magnet

The enhancement of toroic motifs through coupling toroidal moments within molecular nanomagnets is a new, interesting and relevant approach for both fundamental research and potential quantum computation applications. We investigate a Dy8 molecular cluster and discover it has a antiferrotoroic ground state with slow magnetic relaxation. The experimental characterization of the magnetic anisotropy axes of each magnetic center and their exchange interactions represents a considerable challenge due to the non-magnetic nature of the toroidal motif. To overcome this and obtain access to the low energy states of Dy8 we establish a multi-orientation single-crystal micro Hall sensor magnetometry ap…

Data mining, dashboard and statistical analysis: a powerful framework for the chemical design of molecular nanomagnets

Three decades of research in molecular nanomagnets have raised their magnetic memories from liquid helium to liquid nitrogen temperature thanks to a wise choice of the magnetic ion and coordination environment. Still, serendipity and chemical intuition played a main role. In order to establish a powerful framework for statistically driven chemical design, we collected chemical and physical data for lanthanide-based nanomagnets, catalogued over 1400 published experiments, developed an interactive dashboard (SIMDAVIS) to visualise the dataset, and applied inferential statistical analysis. Our analysis showed that the Arrhenius energy barrier correlates unexpectedly well with the magnetic memo…

Design of Magnetic Polyoxometalates for Molecular Spintronics and as Spin Qubits

Abstract In the past decades, POMs have been used as minimal models in Molecular Magnetism, since they are a convenient playing ground to study fundamental phenomena such as anisotropic magnetic exchange and electron transfer. Now they have jumped to the stage of the rational design of single-ion magnets and are being considered as test subjects for simple experiments in Single-Molecule Spintronics and Molecular Quantum Computing. This chapter contains an overview of recent results that demonstrate the potential of POMs in these emerging fields.

Single ion magnets based on lanthanoid polyoxomolybdate complexes

Polyoxometalate (POM) chemistry has recently offered excellent examples of single ion magnets (SIMs) and molecular spin qubits. Compared with conventional coordination compounds, POMs provide rigid and highly symmetric coordination sites. However, all POM-based SIMs reported to date exhibit a very limited range of possibilities for chemical processability. We present herein two new families of POM-based SIMs which are soluble in organic solvents: [Ln(β-Mo8O26)2]5− {LnIII = Tb, Dy, Ho, Er, Tm and Yb} and the functionalised POMs [Ln{Mo5O13(OMe)4NNC6H4-p-NO2}2]3− {LnIII = Tb, Dy, Ho, Er, Yb and Nd}. In addition, these two families represent the first SIMs based on polyoxomolybdates. A magneto-…

Ultra-broad spectral photo-response in FePS3 air-stable devices

Van der Waals materials with narrow energy gaps and efficient response over a broadband optical spectral range are key to widen the energy window of nanoscale optoelectronic devices. Here, we characterize FePS as an appealing narrow-gap p-type semiconductor with an efficient broadband photo-response, a high refractive index, and a remarkable resilience against air and light exposure. To enable fast prototyping, we provide a straightforward guideline to determine the thickness of few-layered FePS nanosheets extracted from the optical transmission characteristics of several flakes. The analysis of the electrical photo-response of FePS devices as a function of the excitation energy confirms a …

Rational design and modelling of f-block molecular nanomagnets

Los imanes monomoleculares o moléculas imán, por sus siglas en inglés SMMs, han suscitado una gran atención en los últimos años debido a sus extraordinarias propiedades físicas. Los cristales de este tipo de moléculas se caracterizan por presentar relajación lenta de la magnetización a baja temperatura, así como curvas de histeresis magnética. Estas moléculas se encuentran entre las entidades con comportamiento magnético más complejas, mostrando fenómenos cuánticos tales como efecto túnel en la magnetización, coherencia cuántica o interferencia cuántica. Por esto, se han postulado como candidatos prometedores para el diseño de bits cuánticos (qubits) de espín en computación cuántica. La pri…

An updated version of the computational package SIMPRE that uses the standard conventions for Stevens crystal field parameters

The crystal field approach used by SIMPRE is analyzed, verifying the exactness of the results concerning energy levels and magnetic properties calculated by the package. To coincide with the prevailing conventions, we reformulate the presentation of the crystal field parameters, so that the results are now, also from a formal point of view, strictly correct. New calculations are presented to test the influence of neglecting the excited J states, a common but critical approximation employed by SIMPRE. For that, we examine the case of Er(trensal) complex (H3 trensal = 2,2',2″-tris(salicylideneimino)triethylamine) where the influence of this approximation is found to be minimal. A patched vers…

Insights on the coupling between vibronically active molecular vibrations and lattice phonons in molecular nanomagnets

Spin-lattice relaxation is a key open problem to understand the spin dynamics of single-molecule magnets and molecular spin qubits. While modelling the coupling between spin states and local vibrations allows to determine the more relevant molecular vibrations for spin relaxation, this is not sufficient to explain how energy is dissipated towards the thermal bath. Herein, we employ a simple and efficient model to examine the coupling of local vibrational modes with long-wavelength longitudinal and transverse phonons in the clock-like spin qubit [Ho(W$_5$O$_{18}$)$_2$]$^{9-}$. We find that in crystals of this polyoxometalate the vibrational mode previously found to be vibronically active at …

Design of high-temperature f-block molecular nanomagnets through the control of vibration-induced spin relaxation

One of the main roadblocks that still hamper the practical use of molecular nanomagnets is their cryogenic working temperature. In the pursuit of rational strategies to design new molecular nanomagnets with increasing blocking temperature, ab initio methodologies play an important role by guiding synthetic efforts at the lab stage. Nevertheless, when evaluating vibration-induced spin relaxation, these methodologies are still far from being computationally fast enough to provide a useful predictive framework. Herein, we present an inexpensive first-principles method devoted to evaluating vibration-induced spin relaxation in molecular f-block single-ion magnets, with the important advantage o…

SIMPRE: A software package to calculate crystal field parameters, energy levels, and magnetic properties on mononuclear lanthanoid complexes based on charge distributions

This work presents a fortran77 code based on an effective electrostatic model of point charges around a rare earth ion. The program calculates the full set of crystal field parameters, energy levels spectrum, and wave functions, as well as the magnetic properties such as the magnetization, the temperature dependence of the magnetic susceptibility, and the Schottky contribution to the specific heat. It is designed for real systems that need not bear ideal symmetry and it is able to determine the easy axis of magnetization. Its systematic application to different coordination environments allows magneto-structural studies. The package has already been successfully applied to several mononucle…

Probing the spin dimensionality in single-layer CrSBr van der Waals heterostructures by magneto-transport measurements

Two-dimensional (2D) magnetic materials offer unprecedented opportunities for fundamental physics and applied research in spintronics and magnonics. Beyond the pioneering studies on 2D CrI3 and Cr2Ge2Te6, this emerging field has expanded to 2D antiferromagnets exhibiting different spin anisotropies and textures. Of particular interest is the layered metamagnet CrSBr, a relatively air-stable semiconductor formed by antiferromagnetically-coupled ferromagnetic layers (Tc~150 K) that can be exfoliated down to the single-layer. It presents a complex magnetic behavior with a dynamic magnetic crossover leading to a low-temperature hidden order below T*~40 K. Here, we inspect the magneto-transport …

Quantum coherent spin-electric control in a molecular nanomagnet at clock transitions

Electrical control of spins at the nanoscale offers significant architectural advantages in spintronics, because electric fields can be confined over shorter length scales than magnetic fields1–5. Thus, recent demonstrations of electric-field sensitivities in molecular spin materials6–8 are tantalizing, raising the viability of the quantum analogues of macroscopic magneto-electric devices9–15. However, the electric-field sensitivities reported so far are rather weak, prompting the question of how to design molecules with stronger spin–electric couplings. Here we show that one path is to identify an energy scale in the spin spectrum that is associated with a structural degree of freedom with…

Peptides as Versatile Platforms for Quantum Computing

The pursuit of novel functional building blocks for the emerging field of quantum computing is one of the most appealing topics in the context of quantum technologies. Herein we showcase the urgency of introducing peptides as versatile platforms for quantum computing. In particular, we focus on lanthanide-binding tags, originally developed for the study of protein structure. We use pulsed electronic paramagnetic resonance to demonstrate quantum coherent oscillations in both neodymium and gadolinium peptidic qubits. Calculations based on density functional theory followed by a ligand field analysis indicate the possibility of influencing the nature of the spin qubit states by means of contro…

Coherence and organisation in lanthanoid complexes: from single ion magnets to spin qubits

Molecular magnetism is reaching a degree of development that will allow for the rational design of sophisticated systems. Among these, here we will focus on those that display single-molecule magnetic behaviour, i.e. classical memories, and on magnetic molecules that can be used as molecular spin qubits, the irreducible components of any quantum technology. Compared with candidates developed from physics, a major advantage of molecular spin qubits stems from the power of chemistry for the tailored and inexpensive synthesis of new systems for their experimental study; in particular, the so-called lanthanoid-based single-ion magnets, which have for a long time been one of the hottest topics i…

Rational Design of Single-Ion Magnets and Spin Qubits Based on Mononuclear Lanthanoid Complexes

Here we develop a general approach to calculating the energy spectrum and the wave functions of the low-lying magnetic levels of a lanthanoid ion submitted to the crystal field created by the surrounding ligands. This model allows us to propose general criteria for the rational design of new mononuclear lanthanoid complexes behaving as single-molecule magnets (SMMs) or acting as robust spin qubits. Three typical environments exhibited by these metal complexes are considered, namely, (a) square antiprism, (b) triangular dodecahedron, and (c) trigonal prism. The developed model is used to explain the properties of some representative examples showing these geometries. Key questions in this ar…

In Silico Molecular Engineering of Dysprosocenium-Based Complexes to Decouple Spin Energy Levels from Molecular Vibrations

Molecular nanomagnets hold great promise for spintronics and quantum technologies, provided that their spin memory can be preserved above liquid-nitrogen temperatures. In the past few years, the magnetic hysteresis records observed for two related dysprosocenium-type complexes have highlighted the potential of molecular engineering to decouple vibrational excitations from spin states and thereby enhance magnetic memory. Herein, we study the spin-vibrational coupling in [(CpiPr5)Dy(Cp*)]+ (CpiPr5 = pentaisopropylcyclopentadienyl, Cp* = pentamethylcyclopentadienyl), which currently holds the hysteresis record (80 K), by means of a computationally affordable methodology that combines first-pri…

Electronic, Structural and Functional Versatility in Tetrathiafulvalene-Lanthanide Metal-Organic Frameworks

<div>Tetrathiafulvalene-Lanthanide (TTF-Ln) Metal-Organic Frameworks (MOFs) are an interesting class of multifunctional materials in which porosity can be combined with electronic properties such as electrical conductivity, redox activity, luminescence and magnetism. Herein we report a new family of isostructural TTF-Ln MOFs, denoted as <b>MUV-5(Ln)</b> (Ln = Gd, Tb, Dy, Ho, Er), exhibiting semiconducting properties as a consequence of the short intermolecular S···S contacts established along the chain direction between partially oxidised TTF moieties. In addition, this family shows photoluminescence properties and single-molecule magnetic behaviour, finding near-infrared …

Molecular spin qubits based on lanthanide ions encapsulated in cubic polyoxopalladates: design criteria to enhance quantum coherence

The family of cubic polyoxopalladates encapsulating lanthanide ions [LnPd12(AsPh)8O32]5− where Ln = Tb, Dy, Ho, Er and Tm, is magnetically characterised and theoretically described by the Radial Effective Charge (REC) model and a phenomenological crystal-field approach using the full-hamiltonian, in the SIMPRE and CONDON packages respectively. The lack of anisotropy generates an extraordinarily rich energy level structure at low temperatures, which allows us to study how such a structure is affected by lifting the strict cubic symmetry and/or by applying an external magnetic field. In particular, we will explore the possibility of using these cubic Ln complexes as spin-qubits. We will focus…

Molecular anisotropy analysis of single-ion magnets using an effective electrostatic model.

Simple electrostatic models have been shown to successfully rationalize the magnetic properties of mononuclear single molecule magnets based on f-elements and even to predict the direction of the magnetic anisotropy axis in these nanomagnets. In this Article, we go a step forward by showing that these models, conveniently modified to account for the covalency effects, are able to predict not only the easy axis direction but also the three components of the magnetic anisotropy. Thus, by using a lone pair effective charge (LPEC) model we can fully reproduce the angular dependence of the magnetic susceptibility in single crystals of pentamethylcyclopentadienyl-Er-cyclooctatetraene single-ion m…

Spin states, vibrations and spin relaxation in molecular nanomagnets and spin qubits: a critical perspective

Spin–vibration coupling has been proven to be crucial for spin dynamics; theoretical studies are now addressing this experimental challenge.

Modeling the magnetic properties of lanthanide complexes: relationship of the REC parameters with Pauling electronegativity and coordination number

In a previous study, we introduced the Radial Effective Charge (REC) model to study the magnetic properties of lanthanide single ion magnets. Now, we perform an empirical determination of the effective charges (Zi) and radial displacements (Dr) of this model using spectroscopic data. This systematic study allows us to relate Dr and Zi with chemical factors such as the coordination number and the electronegativities of the metal and the donor atoms. This strategy is being used to drastically reduce the number of free parameters in the modeling of the magnetic and spectroscopic properties of f-element complexes. SPINMOL FP7-ERC-247384 ERC-CoG-647301 DECRESIM MAT2011-22785 MAT2014-56143-R CTQ2…

Two pyrazolylborate dysprosium(III) and neodymium(III) single ion magnets modeled by a Radial Effective Charge approach

Abstract A Radial Effective Charge model based on a point charge approach is applied in order to study the magnetic behavior of two lanthanoid single ion magnets coordinated by pyrazole-based ligands that produce a D3h crystal field. We obtain the lowest-lying magnetic levels and the associated wave functions of Dy(H2BPzMe22)3 (1), and the tricapped NdTp3 (2), where H2BPzMe22 = dihydrobis(dimenthylpyrazolyl)borate and Tp = trispyrazolylborate. Results support the observed SMM behavior.

Data mining, dashboards and statistics: a powerful framework for the chemical design of molecular nanomagnets

Abstract Three decades of intensive research in molecular nanomagnets have brought the magnetic memory in molecules from liquid helium to liquid nitrogen temperature. The enhancement of this operational temperature relies on a wise choice of the magnetic ion and the coordination environment. However, serendipity, oversimplified theories and chemical intuition have played the main role. In order to establish a powerful framework for statistically driven chemical design, we collected chemical and physical data for lanthanide-based nanomagnets to create a catalogue of over 1400 published experiments, developed an interactive dashboard (SIMDAVIS) to visualise the dataset, and applied inferentia…

A Mononuclear Uranium(IV) Single-Molecule Magnet with an Azobenzene Radical Ligand

A tetravalent uranium compound with a radical azobenzene ligand, namely, [{(SiMe2NPh)3‐tacn}UIV(η2‐N2Ph2.)] (2), was obtained by one‐electron reduction of azobenzene by the trivalent uranium compound [UIII{(SiMe2NPh)3‐tacn}] (1). Compound 2 was characterized by single‐crystal X‐ray diffraction and 1H NMR, IR, and UV/Vis/NIR spectroscopy. The magnetic properties of 2 and precursor 1 were studied by static magnetization and ac susceptibility measurements, which for the former revealed single‐molecule magnet behaviour for the first time in a mononuclear UIV compound, whereas trivalent uranium compound 1 does not exhibit slow relaxation of the magnetization at low temperatures. A first approxim…

A magnetic study of a layered lanthanide hydroxide family: Ln8(OH)20Cl4·nH2O (Ln = Tb, Ho, Er)

Three layered lanthanide hydroxides (LLHs), with the general formula Ln8(OH)20Cl4·nH2O (Ln = Tb (1), Ho (2), Er (3)), were prepared and magnetically characterized. These compounds were further diluted within a yttrium diamagnetic matrix, LYH:xLn, LYH:0.044Tb (1’), LYH:0.045Ho (2’), and LYH:0.065Er (3’), being the study complemented with theoretical calculations in order to understand the electronic configuration and the contributions to the slow relaxation behavior. In the pure compounds dominant 3D ferromagnetic interactions are observed, with a small magnetization hysteresis at 1.8 K for 1, while the magnetically diluted solid solutions display slow relaxation of the magnetization at low …

Magnetic properties of the layered lanthanide hydroxide series Y(x)Dy(8-x)(OH)20Cl4·6H2O: from single ion magnets to 2D and 3D interaction effects.

The magnetic properties of layered dysprosium hydroxides, both diluted in the diamagnetic yttrium analogous matrix (LYH:0.04Dy), and intercalated with 2,6-naphthalene dicarboxylate anions (LDyH-2,6-NDC), were studied and compared with the recently reported undiluted compound (LDyH = Dy8(OH)20Cl4·6H2O). The Y diluted compound reveals a single-molecule magnet (SMM) behavior of single Dy ions, with two distinct slow relaxation processes of the magnetization at low temperatures associated with the two main types of Dy sites, 8- and 9-fold coordinated. Only one relaxation process is observed in both undiluted LDyH and intercalated compounds as a consequence of dominant ferromagnetic Dy-Dy intera…

Exploring the transport properties of equatorially low coordinated erbium single ion magnets

Single-molecule spin transport represents the lower limit of miniaturization of spintronic devices. These experiments, although extremely challenging, are key to understand the magneto-electronic properties of a molecule in a junction. In this context, theoretical screening of new magnetic molecules provides invaluable knowledge before carrying out sophisticated experiments. Herein, we investigate the transport properties of three equatorially low-coordinated erbium single ion magnets with C3v symmetry: Er[N(SiMe3⁠)2⁠]3⁠ (1), Er(btmsm)3⁠ (2) and Er(dbpc)3⁠ (3), where btmsm=bis(trimethylsilyl)methyl and dbpc=2,6-di-tert-butyl-p-cresolate. Our ligand field analysis, based on previous spectros…

Switching of Slow Magnetic Relaxation Dynamics in Mononuclear Dysprosium(III) Compounds with Charge Density

The symmetry around a Dy ion is recognized to be a crucial parameter dictating magnetization relaxation dynamics. We prepared two similar square-antiprismatic complexes, [Dy(LOMe)2(H2O)2](PF6) (1) and Dy(LOMe)2(NO3) (2), where LOMe = [CpCo{P(O)(O(CH3))2}3], including either two neutral water molecules (1) or an anionic nitrate ligand (2). We demonstrated that in this case relaxation dynamics is dramatically affected by the introduction of a charged ligand, stabilizing the easy axis of magnetization along the nitrate direction. We also showed that the application of either a direct-current field or chemical dilution effectively stops quantum tunneling in the ground state of 2, thereby increa…

Construction of a General Library for the Rational Design of Nanomagnets and Spin Qubits Based on Mononuclear f-Block Complexes. The Polyoxometalate Case

This paper belongs to a series of contributions aiming at establishing a general library that helps in the description of the crystal field (CF) effect of any ligand on the splitting of the J ground states of mononuclear f-element complexes. Here, the effective parameters associated with the oxo ligands (effective charges and metal-ligand distances) are extracted from the study of the magnetic properties of the first two families of single-ion magnets based on lanthanoid polyoxometalates (POMs), formulated as [Ln(W5O18)2](9-) and [Ln(β2-SiW11O39)2](13-) (Ln = Tb, Dy, Ho, Er, Tm, Yb). This effective CF approach provides a good description of the lowest-lying magnetic levels and the associate…

Sublimable chloroquinolinate lanthanoid single-ion magnets deposited on ferromagnetic electrodes

A new family of chloroquinolinate lanthanoid complexes of the formula A+[Ln(5,7Cl2q)4]−, with Ln = Y3+, Tb3+ and Dy3+ and A+ = Na+, NEt4+ and K0.5(NEt4)0.5+, is studied, both in bulk and as thin films. Several members of the family are found to present single-molecule magnetic behavior in bulk. Interestingly, the sodium salts can be sublimed under high vacuum conditions retaining their molecular structures and magnetic properties. These thermally stable compounds have been deposited on different substrates (Al2O3, Au and NiFe). The magnetic properties of these molecular films show the appearance of cusps in the zero-field cooled curves when they are deposited on permalloy (NiFe). This indic…

Modeling the properties of uranium-based single ion magnets

We analyze the magnetic behavior of the five uranium-based SIMs reported in the literature. By combining a corrected crystal field model with the magnetic experimental data, we obtain the lowest-lying magnetic levels and the associated wave functions of the nanomagnets, which are found to be compatible with the observed SMM behavior. Additionally, this approach has allowed us to propose some geometrical considerations and practical advice for experimentalists aiming for the rational design of SIMs and spin qubits based on uranium.

Unveiling the Effect of Magnetic Noise in the Coherence of Single-Molecule Quantum Processors.

Quantum bits (qubits) constitute the most elementary building-blocks of any quantum technology, where information is stored and processed in the form of quantum superpositions between discrete energy levels. In particular, the fabrication of quantum processors is a key long-term goal that will allow us conducting specific tasks much more efficiently than the most powerful classical computers can do. Motivated by recent experiments in which three addressable spin qubits are defined on a potential single-molecule quantum processor, namely the [Gd(H2O)P5W30O110]12− polyoxometalate, we investigate the decohering effect of magnetic noise on the encoded quantum information. Our state-of-the-art m…

SIMPRE1.2: Considering the hyperfine and quadrupolar couplings and the nuclear spin bath decoherence

SIMPRE is a fortran77code which uses an effective electrostatic model of point charges to predict the magnetic behavior of rare-earth-based mononuclear complexes. In this manuscript, we present SIMPRE1.2, which now takes into account two further phenomena.Firstly, SIMPRE now considers the hyperfine and quadrupolar interactions within the rare-earth ion, resulting in a more complete and realistic set of energy levels and wave functions. Secondly,and in order to widen SIMPRE’s predictive capabilities regarding potential molecular spin qubits, it now includes a routine that calculates an upper-bound estimate of the decoherence time considering only the dipolar coupling between the electron spi…

Photoluminescence Enhancement by Band Alignment Engineering in MoS 2 /FePS 3 van der Waals Heterostructures

Single-layer semiconducting transition metal dichalcogenides (2H-TMDs) display robust excitonic photoluminescence emission, which can be improved by controlled changes to the environment and the chemical potential of the material. However, a drastic emission quench has been generally observed when TMDs are stacked in van der Waals heterostructures, which often favor the nonradiative recombination of photocarriers. Herein, we achieve an enhancement of the photoluminescence of single-layer MoS2 on top of van der Waals FePS3. The optimal energy band alignment of this heterostructure preserves light emission of MoS2 against nonradiative interlayer recombination processes and favors the charge t…

Implementation of slow magnetic relaxation in a SIM-MOF through a structural rearrangement

<p>Here we report the structural flexibility of a Dy-based Single-Ion Magnet MOF in which its magnetic properties can be modified through a ligand substitution process involving an increase of the charge density of the coordination environment.</p>

Field-Induced Slow Magnetic Relaxation In the First Dy(III)-centered 12-Metallacrown-4 Double-Decker

The reaction of Dy(O2CMe)3·xH2O and Ga(NO3)3·xH2O led to the isolation of (nBu4N)[GaIII8DyIII(OH)4(shi)8] (1). The compound possesses a unique chemical structure enclosing the central magnetic DyIII ion between diamagnetic GaIII-based metallacrown 12-MC-4 ligands. The double-decker complex exhibits field-induced single-molecule magnet (SMM) behaviour with an effective energy barrier (Ueff) of 39 K (27.1 cm−1). Consistent with the observed slow relaxation of magnetization, theoretical calculations suggest a ground state mainly determined by |±11/2> in the easy axis direction.

Coherent coupling between vortex bound states and magnetic impurities in 2D layered superconductors

Bound states in superconductors are expected to exhibit a spatially resolved electron-hole asymmetry which is the hallmark of their quantum nature. This asymmetry manifests as oscillations at the Fermi wavelength, which is usually tiny and thus washed out by thermal broadening or by scattering at defects. Here we demonstrate theoretically and confirm experimentally that, when coupled to magnetic impurities, bound states in a vortex core exhibit an emergent axial electron-hole asymmetry on a much longer scale, set by the coherence length. We study vortices in 2H-NbSe2 and in 2H-NbSe1.8S0.2 with magnetic impurities, characterizing these with detailed Hubbard-corrected density functional calcu…

Does the thermal evolution of molecular structures critically affect the magnetic anisotropy?

A dysprosium based single-ion magnet is synthesized and characterized by the angular dependence of the single-crystal magnetic susceptibility. Ab initio and effective electrostatic analyses are performed using the molecular structures determined from single crystal X-ray diffraction at 20 K, 100 K and 300 K. Contrary to the common assumption, the results reveal that the structural thermal effects that may affect the energy level scheme and magnetic anisotropy below 100 K are negligible.

Sublimable Single Ion Magnets Based on Lanthanoid Quinolinate Complexes: The Role of Intermolecular Interactions on Their Thermal Stability

We report the design, preparation, and characterization of two families of thermally robust coordination complexes based on lanthanoid quinolinate compounds: [Ln(5,7-Br2q)4]− and [Ln(5,7-ClIq)4]−, where q = 8-hydroquinolinate anion and Ln = DyIII, TbIII, ErIII, and HoIII. The sodium salt of [Dy(5,7-Br2q)4]− decomposes upon sublimation, whereas the sodium salt of [Dy(5,7- ClIq)4]−, which displays subtly different crystalline interactions, is sublimable under gentle conditions. The resulting film presents low roughness with high coverage, and the molecular integrity of the coordination complex is verified through AFM, MALDI-TOF, FT-IR, and microanalysis. Crucially, the single-molecule magnet …

Modeling the properties of lanthanoid single-ion magnets using an effective point-charge approach

Herein, we present two geometrical models based on an effective point-charge approach to provide a full description of the lowest sublevels in lanthanoid single ion magnets (SIMs). The first one, named as the Radial Effective Charge (REC) model, evaluates the crystal field effect of spherical ligands, e.g. F(-), Cl(-) or Br(-), by placing the effective charge along the Ln-ligand axes. In this case the REC parameters are obtained fitting high-resolution spectroscopic data for lanthanoid halides. The second model, named as the Lone Pair Effective Charge (LPEC) model, has been developed in order to provide a realistic description of systems in which the lone pairs are not pointing directly tow…

Vibronic Relaxation Pathways in Molecular Spin Qubit Na9[Ho(W5O18)2]·35H2O under Pressure

In order to explore how spectral sparsity and vibronic decoherence pathways can be controlled in a model qubit system with atomic clock transitions, we combined diamond anvil cell techniques with synchrotron-based far infrared spectroscopy and first-principles calculations to reveal the vibrational response of Na9[Ho(W5O18)2]·35H2O under compression. Because the hole in the phonon density of states acts to reduce the overlap between the phonons and f manifold excitations in this system, we postulated that pressure might move the HoO4 rocking, bending, and asymmetric stretching modes that couple with the MJ = ±5, ±2, and ±7 levels out of resonance, reducing their …

Rational Design of Lanthanoid Single-Ion Magnets: Predictive Power of the Theoretical Models

We report two new single‐ion magnets (SIMs) of a family of oxydiacetate lanthanide complexes with D3 symmetry to test the predictive capabilities of complete active space ab initio methods (CASSCF and CASPT2) and the semiempirical radial effective charge (REC) model. Comparison of the theoretical predictions of the energy levels, wave functions and magnetic properties with detailed spectroscopic and magnetic characterisation is used to critically discuss the limitations of these theoretical approaches. The need for spectroscopic information for a reliable description of the properties of lanthanide SIMs is emphasised. SPINMOL ERC-CoG-647301 DECRESIM MAT2014-56143-R CTQ2014-52758-P CTQ2011-2…

Reversible tuning of luminescence and magnetism in a structurally flexible erbium-anilato MOF.

By combining 3,6-N-ditriazolyl-2,5-dihydroxy-1,4-benzoquinone (H2trz2An) with NIR-emitting ErIII ion, two different 3D neutral polymorphic frameworks (1a and 1b), differing for the number of uncoordinated water molecules, formulated as [Er2(trz2An)3(H2O)4]n·xH2O (x = 10, a; x = 7, b), have been obtained. The structure of 1a shows layers with (6,3) topology forming six-membered rings with distorted hexagonal cavities along the bc plane. These 2D layers are interconnected through the N4 atoms of the two pendant arms of the trz2An linkers, leading to a 3D framework, where neighboring layers are eclipsed along the a axis, with hexagonal channels filled with water molecules. In 1b, layers with (…

Inside Cover: A SIM-MOF: Three-Dimensional Organisation of Single-Ion Magnets with Anion-Exchange Capabilities (Chem. Eur. J. 34/2014)

Quantum Error Correction with magnetic molecules

Quantum algorithms often assume independent spin qubits to produce trivial $|\uparrow\rangle=|0\rangle$, $|\downarrow\rangle=|1\rangle$ mappings. This can be unrealistic in many solid-state implementations with sizeable magnetic interactions. Here we show that the lower part of the spectrum of a molecule containing three exchange-coupled metal ions with $S=1/2$ and $I=1/2$ is equivalent to nine electron-nuclear qubits. We derive the relation between spin states and qubit states in reasonable parameter ranges for the rare earth $^{159}$Tb$^{3+}$ and for the transition metal Cu$^{2+}$, and study the possibility to implement Shor's Quantum Error Correction code on such a molecule. We also disc…

Out-of-plane transport of 1T-TaS2/graphene-based van der Waals heterostructures

Due to their anisotropy, layered materials are excellent candidates for studying the interplay between the in-plane and out-of-plane entanglement in strongly correlated systems. A relevant example is provided by 1T-TaS2, which exhibits a multifaceted electronic and magnetic scenario due to the existence of several charge density wave (CDW) configurations. It includes quantum hidden phases, superconductivity and exotic quantum spin liquid (QSL) states, which are highly dependent on the out-of-plane stacking of the CDW. In this system, the interlayer stacking of the CDW is crucial for the interpretation of the underlying electronic and magnetic phase diagram. Here, thin-layers of 1T-TaS2 are …

Sublimable chloroquinolinate lanthanoid single-ion magnets deposited on ferromagnetic electrodes† †Electronic supplementary information (ESI) available. CCDC 1557647–1557649. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7sc03463f

Magnetic analogues of Alq3 give rise to molecular/ferromagnetic interfaces with specific hybridization, opening the door to interesting spintronic effects.

CCDC 1045633: Experimental Crystal Structure Determination

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CCDC 2130642: Experimental Crystal Structure Determination

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CCDC 1446096: Experimental Crystal Structure Determination

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CCDC 1934948: Experimental Crystal Structure Determination

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CCDC 1562347: Experimental Crystal Structure Determination

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CCDC 1435056: Experimental Crystal Structure Determination

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CCDC 1435057: Experimental Crystal Structure Determination

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CCDC 1482838: Experimental Crystal Structure Determination

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CCDC 987661: Experimental Crystal Structure Determination

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CCDC 1562346: Experimental Crystal Structure Determination

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CCDC 1446095: Experimental Crystal Structure Determination

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CCDC 1435058: Experimental Crystal Structure Determination

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CCDC 1562348: Experimental Crystal Structure Determination

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CCDC 1435055: Experimental Crystal Structure Determination

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CCDC 1482841: Experimental Crystal Structure Determination

Related Article: José J. Baldoví, Yan Duan, Carlos Bustos, Salvador Cardona-Serra, Pierre Gouzerh, Richard Villanneau, Geoffrey Gontard, Juan M. Clemente-Juan, Alejandro Gaita-Ariño, Carlos Giménez-Saiz, Anna Proust, Eugenio Coronado|2016|Dalton Trans.|45|16653|doi:10.1039/C6DT02258H

CCDC 2130640: Experimental Crystal Structure Determination

Related Article: Noemi Monni, José J. Baldoví, Víctor García-López, Mariangela Oggianu, Enzo Cadoni, Francesco Quochi, Miguel Clemente-León, Maria Laura Mercuri, Eugenio Coronado|2022|Chemical Science|13|7419|doi:10.1039/D2SC00769J

CCDC 904371: Experimental Crystal Structure Determination

Related Article: Kwang Soo Lim, Shang-Da Jiang, Bong Ho Koo, Dae Won Ryu, Woo Ram Lee, Eui Kwan Koh, José J. Baldoví, Alejandro Gaita-Ariño, Eugenio Coronado, Michael Slota, Lapo Bogani and Chang Seop Hong|2016|CSD Communication|||

CCDC 987659: Experimental Crystal Structure Determination

Related Article: José J. Baldoví, Eugenio Coronado, Alejandro Gaita-Ariño, Christoph Gamer, Mónica Giménez-Marqués, Guillermo Mínguez Espallargas|2014|Chem.-Eur.J.|20|10695|doi:10.1002/chem.201402255

CCDC 2130639: Experimental Crystal Structure Determination

Related Article: Noemi Monni, José J. Baldoví, Víctor García-López, Mariangela Oggianu, Enzo Cadoni, Francesco Quochi, Miguel Clemente-León, Maria Laura Mercuri, Eugenio Coronado|2022|Chemical Science|13|7419|doi:10.1039/D2SC00769J

CCDC 1855292: Experimental Crystal Structure Determination

Related Article: Javier Castells-Gil, José J. Baldoví, Carlos Martí-Gastaldo, Guillermo Mínguez Espallargas|2018|Dalton Trans.|47|14734|doi:10.1039/C8DT03421D

CCDC 987658: Experimental Crystal Structure Determination

Related Article: José J. Baldoví, Eugenio Coronado, Alejandro Gaita-Ariño, Christoph Gamer, Mónica Giménez-Marqués, Guillermo Mínguez Espallargas|2014|Chem.-Eur.J.|20|10695|doi:10.1002/chem.201402255

CCDC 1562344: Experimental Crystal Structure Determination

Related Article: Walter Cañon-Mancisidor, Sara G. Miralles, José J. Baldoví, Guillermo Mínguez Espallargas, Alejandro Gaita-Ariño, Eugenio Coronado|2018|Inorg.Chem.|57|14170|doi:10.1021/acs.inorgchem.8b02080

CCDC 1482842: Experimental Crystal Structure Determination

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CCDC 1557648: Experimental Crystal Structure Determination

Related Article: Sara G. Miralles, Amilcar Bedoya-Pinto, José J. Baldoví, Walter Cañon-Mancisidor, Yoann Prado, Helena Prima-Garcia, Alejandro Gaita-Ariño, Guillermo Mínguez Espallargas, Luis E. Hueso, Eugenio Coronado|2018|Chemical Science|9|199|doi:10.1039/C7SC03463F

CCDC 1557649: Experimental Crystal Structure Determination

Related Article: Sara G. Miralles, Amilcar Bedoya-Pinto, José J. Baldoví, Walter Cañon-Mancisidor, Yoann Prado, Helena Prima-Garcia, Alejandro Gaita-Ariño, Guillermo Mínguez Espallargas, Luis E. Hueso, Eugenio Coronado|2018|Chemical Science|9|199|doi:10.1039/C7SC03463F

CCDC 1562345: Experimental Crystal Structure Determination

Related Article: Walter Cañon-Mancisidor, Sara G. Miralles, José J. Baldoví, Guillermo Mínguez Espallargas, Alejandro Gaita-Ariño, Eugenio Coronado|2018|Inorg.Chem.|57|14170|doi:10.1021/acs.inorgchem.8b02080

CCDC 1934950: Experimental Crystal Structure Determination

Related Article: Javier Castells-Gil, Samuel Mañas-Valero, Iñigo J. Vitórica-Yrezábal, Duarte Ananias, João Rocha, Raul Santiago, Stefan T. Bromley, José J. Baldoví, Eugenio Coronado, Manuel Souto, Guillermo Mínguez Espallargas|2019|Chem.-Eur.J.|25|12636|doi:10.1002/chem.201902855

CCDC 1562349: Experimental Crystal Structure Determination

Related Article: Walter Cañon-Mancisidor, Sara G. Miralles, José J. Baldoví, Guillermo Mínguez Espallargas, Alejandro Gaita-Ariño, Eugenio Coronado|2018|Inorg.Chem.|57|14170|doi:10.1021/acs.inorgchem.8b02080

CCDC 1855294: Experimental Crystal Structure Determination

Related Article: Javier Castells-Gil, José J. Baldoví, Carlos Martí-Gastaldo, Guillermo Mínguez Espallargas|2018|Dalton Trans.|47|14734|doi:10.1039/C8DT03421D

CCDC 1045632: Experimental Crystal Structure Determination

Related Article: Kang Qian, José J. Baldoví, Shang-Da Jiang, Alejandro Gaita-Ariño, Yi-Quan Zhang, Jacob Overgaard, Bing-Wu Wang, Eugenio Coronado, Song Gao|2015|Chemical Science|6|4587|doi:10.1039/C5SC01245G

CCDC 1045631: Experimental Crystal Structure Determination

Related Article: Kang Qian, José J. Baldoví, Shang-Da Jiang, Alejandro Gaita-Ariño, Yi-Quan Zhang, Jacob Overgaard, Bing-Wu Wang, Eugenio Coronado, Song Gao|2015|Chemical Science|6|4587|doi:10.1039/C5SC01245G

CCDC 1934947: Experimental Crystal Structure Determination

Related Article: Javier Castells-Gil, Samuel Mañas-Valero, Iñigo J. Vitórica-Yrezábal, Duarte Ananias, João Rocha, Raul Santiago, Stefan T. Bromley, José J. Baldoví, Eugenio Coronado, Manuel Souto, Guillermo Mínguez Espallargas|2019|Chem.-Eur.J.|25|12636|doi:10.1002/chem.201902855

CCDC 1562351: Experimental Crystal Structure Determination

Related Article: Walter Cañon-Mancisidor, Sara G. Miralles, José J. Baldoví, Guillermo Mínguez Espallargas, Alejandro Gaita-Ariño, Eugenio Coronado|2018|Inorg.Chem.|57|14170|doi:10.1021/acs.inorgchem.8b02080

CCDC 1934945: Experimental Crystal Structure Determination

Related Article: Javier Castells-Gil, Samuel Mañas-Valero, Iñigo J. Vitórica-Yrezábal, Duarte Ananias, João Rocha, Raul Santiago, Stefan T. Bromley, José J. Baldoví, Eugenio Coronado, Manuel Souto, Guillermo Mínguez Espallargas|2019|Chem.-Eur.J.|25|12636|doi:10.1002/chem.201902855

CCDC 2130641: Experimental Crystal Structure Determination

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CCDC 1446094: Experimental Crystal Structure Determination

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CCDC 1435053: Experimental Crystal Structure Determination

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CCDC 904370: Experimental Crystal Structure Determination

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CCDC 987660: Experimental Crystal Structure Determination

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CCDC 1934949: Experimental Crystal Structure Determination

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CCDC 1054616: Experimental Crystal Structure Determination

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CCDC 1446097: Experimental Crystal Structure Determination

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CCDC 1562350: Experimental Crystal Structure Determination

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CCDC 1934946: Experimental Crystal Structure Determination

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CCDC 1482839: Experimental Crystal Structure Determination

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CCDC 1903450: Experimental Crystal Structure Determination

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CCDC 1482840: Experimental Crystal Structure Determination

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CCDC 1446093: Experimental Crystal Structure Determination

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CCDC 1446092: Experimental Crystal Structure Determination

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CCDC 987656: Experimental Crystal Structure Determination

Related Article: José J. Baldoví, Eugenio Coronado, Alejandro Gaita-Ariño, Christoph Gamer, Mónica Giménez-Marqués, Guillermo Mínguez Espallargas|2014|Chem.-Eur.J.|20|10695|doi:10.1002/chem.201402255

CCDC 1435054: Experimental Crystal Structure Determination

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CCDC 987655: Experimental Crystal Structure Determination

Related Article: José J. Baldoví, Eugenio Coronado, Alejandro Gaita-Ariño, Christoph Gamer, Mónica Giménez-Marqués, Guillermo Mínguez Espallargas|2014|Chem.-Eur.J.|20|10695|doi:10.1002/chem.201402255

CCDC 987657: Experimental Crystal Structure Determination

Related Article: José J. Baldoví, Eugenio Coronado, Alejandro Gaita-Ariño, Christoph Gamer, Mónica Giménez-Marqués, Guillermo Mínguez Espallargas|2014|Chem.-Eur.J.|20|10695|doi:10.1002/chem.201402255

CCDC 987654: Experimental Crystal Structure Determination

Related Article: José J. Baldoví, Eugenio Coronado, Alejandro Gaita-Ariño, Christoph Gamer, Mónica Giménez-Marqués, Guillermo Mínguez Espallargas|2014|Chem.-Eur.J.|20|10695|doi:10.1002/chem.201402255

CCDC 1557647: Experimental Crystal Structure Determination

Related Article: Sara G. Miralles, Amilcar Bedoya-Pinto, José J. Baldoví, Walter Cañon-Mancisidor, Yoann Prado, Helena Prima-Garcia, Alejandro Gaita-Ariño, Guillermo Mínguez Espallargas, Luis E. Hueso, Eugenio Coronado|2018|Chemical Science|9|199|doi:10.1039/C7SC03463F