Search results for "0 [spin]"
showing 10 items of 9732 documents
Stability, electronic structure, and optical properties of protected gold-doped silver Ag29−xAux (x = 0–5) nanoclusters
2017
In this work, we used density functional theory (DFT) and linear response time-dependent DFT (LR-TDDFT) to investigate the stability, electronic structure, and optical properties of Au-doped [Ag29-xAux(BDT)12(TPP)4]3- nanoclusters (BDT: 1,3-benzenedithiol; TPP triphenylphosphine) with x = 0-5. The aim of this work is to shed light on the most favorable doped structures by comparing our results with previously published experimental data. The calculated relative energies, ranging between 0.8 and 10 meV per atom, indicate that several doped Ag29-xAux nanoclusters are likely to co-exist at room temperature. However, only the Au-doped [Ag29-xAux(BDT)12(TPP)4]3- nanoclusters that have direct bon…
Unravelling the Intertwined Atomic and Bulk Nature of Localised Excitons by Attosecond Spectroscopy
2021
The electro-optical properties of most semiconductors and insulators of technological interest are dominated by the presence of electron-hole quasi-particles, called excitons. The manipulation of excitons in dielectrics has recently received great attention, with possible applications in different fields including optoelectronics and photonics. Here, we apply attosecond transient reflection spectroscopy in a sequential two-foci geometry and observe sub-femtosecond dynamics of a core-level exciton in bulk MgF2 single crystals. Furthermore, we access absolute phase delays, which allow for an unambiguous comparison with theoretical calculations. Our results show that excitons surprisingly exhi…
Microsurgery and external fixation in orthoplastic reconstruction of tibial injuries.
2019
"Orthoplastics" is a relatively new approach to lower limb reconstruction, where an integration of both plastic and orthopedic expertise is required, together with the availability of well-equipped facilities. Acute shortening and long-term frames for lengthening are generally considered alternatives to length preservation and soft tissue microsurgical reconstruction, but an integration of external fixation and reconstructive microsurgery is gaining an increasing role with refinements of joint approaches.Data on sixteen patients who underwent microsurgical lower limb reconstruction and external fixation with an orthoplastic approach, following acute or chronic tibial injury, were retrospect…
Merging Features from Green's Functions and Time Dependent Density Functional Theory: A Route to the Description of Correlated Materials out of Equil…
2016
We propose a description of nonequilibrium systems via a simple protocol that combines exchange-correlation potentials from density functional theory with self-energies of many-body perturbation theory. The approach, aimed to avoid double counting of interactions, is tested against exact results in Hubbard-type systems, with respect to interaction strength, perturbation speed and inhomogeneity, and system dimensionality and size. In many regimes, we find significant improvement over adiabatic time dependent density functional theory or second Born nonequilibrium Green's function approximations. We briefly discuss the reasons for the residual discrepancies, and directions for future work.
DFT Prediction of Enhanced Reducibility of Monoclinic Zirconia upon Rhodium Deposition.
2018
Oxides are an important class of materials and are widely used, for example, as supports in heterogeneous catalysis. In a number of industrial catalytic processes, oxide supports actively participate in chemical transformations by releasing lattice oxygen anions. While this is intuitively understood for reducible oxides, the reducibility of irreducible oxides may be modified via nanoengineering or upon inclusion of foreign species. Our calculations predict that the ability of irreducible monoclinic zirconia to release oxygen improves substantially upon deposition of rhodium. Through a comprehensive screening of Rh/ZrO2 with different size of the rhodium species, we find that a Rh adatom and…
Hexagonal Microparticles from Hierarchical Self-Organization of Chiral Trigonal Pd3L6 Macrotetracycles
2021
Construction of structurally complex architectures using inherently chiral, asymmetric, or multi-heterotopic ligands is a major challenge in metallosupramolecular chemistry. Moreover, the hierarchical self-organization of such complexes is unique. Here, we introduce a water-soluble, facially amphiphilic, amphoteric, chiral, asymmetric, and hetero-tritopic ligand derived from natural bile acid, ursodeoxycholic acid. We show that via the supramolecular transmetalation reaction, using nitrates of Cu(II) or Fe(III), and subsequently Pd(II), a superchiral Pd3L6 complex can be obtained. Even though several possible constitutional isomers of Pd3L6 could be formed, because of the ligand asymmetry a…
Asymmetric hysteresis for probing Dzyalohsinskii-Moriya interaction
2016
The interfacial Dzyaloshinskii-Moriya interaction (DMI) is intimately related to the prospect of superior domain-wall dynamics and the formation of magnetic skyrmions. Although some experimental efforts have been recently proposed to quantify these interactions and the underlying physics, it is still far from trivial to address the interfacial DMI. Inspired by the reported tilt of the magnetization of the side edge of a thin film structure, we here present a quasi-static, straightforward measurement tool. By using laterally asymmetric triangular-shaped microstructures, it is demonstrated that interfacial DMI combined with an in-plane magnetic field yields a unique and significant shift in m…
Antibacterial Efficiency of Surface-Immobilized Flavobacterium-Infecting Bacteriophage
2019
Control of bacterial diseases by bacteriophages (phages) is gaining more interest due to increasing antibiotic resistance. This has led to technologies to attach phages on surfaces to form a biomaterial that can functionally display phages that interact with bacteria, to carry out successful infection cycles. Such a material could be applied in many environments, where the target pathogens are expected. Although this approach has been applied successfully in a few studies already, the basis of the antibacterial effect by the immobilized phages is unclear, and the interpretation of the results depends on the study. Here, we studied the phage attachment density, their detachment rate and infe…
New Evidence of the Enhanced Elimination of a Persistent Drug Used as a Lipid Absorption Inhibitor by Advanced Oxidation with UV-A and Nanosized Cata…
2019
This work demonstrates new evidence of the efficient destruction and mineralization of an emergent organic pollutant using UV-A and titanium nanosized catalysts. The target compound considered in this work is the primary metabolite of a lipid regulator drug, clofibrate, identified in many studies as refractory during conventional wastewater treatment. The photocatalytic performance study was carried out in batch mode at laboratory scale, in aqueous suspension. Kinetic data showed that titanium dioxide P25 Aeroxide® exhibits the highest photocatalytic efficiency compared to the other investigated catalysts. Pollutant degradation and mineralization efficiencies strongly increased when decreas…
On the high-pressure phase stability and elastic properties ofβ-titanium alloys
2017
We have studied the compressibility and stability of different β-titanium alloys at high pressure, including binary Ti–Mo, Ti–24Nb–4Zr–8Sn (Ti2448) and Ti–36Nb–2Ta–0.3O (gum metal). We observed stability of the β phase in these alloys to 40 GPa, well into the ω phase region in the P–T diagram of pure titanium. Gum metal was pressurised above 70 GPa and forms a phase with a crystal structure similar to the η phase of pure Ti. The bulk moduli determined for the different alloys range from 97 ± 3 GPa (Ti2448) to 124 ± 6 GPa (Ti–16.8Mo–0.13O).