Search results for " clusters"
showing 10 items of 1091 documents
Optical and Acoustic Vibrations Confined in Anatase TiO2 Nanoparticles under High-Pressure
2014
International audience; The effect of an applied high pressure on the optical and acoustic vibrations of small anatase TiO2 nanoparticles is studied using Raman scattering. All the Raman peaks show a significant variation of their frequency with pressure, except for the low-frequency peak which is due to acoustic vibrations confined in the nanoparticles. These variations (or lack thereof) are compared to first-principles calculations of the stiffness tensor and phonons of bulk anatase TiO2 as a function of pressure. In particular, the variation of the shape of the low-frequency peak is explained by the increase of the elastic anisotropy of anatase TiO2 as pressure is increased.
Reversible Photodoping of TiO2 Nanoparticles for Photochromic Applications
2018
Financial support from the Estonian Research Council (IUT2-25, IUT2-26, and PUTJD680) is gratefully acknowledged. This work was supported by the Academy of Finland (decision numbers 141481 and 286713) and by the EU through the European Regional Development Fund (Center of Excellence for Zero Energy and Resource Efficient Smart Buildings and Districts-ZEBE, 2014-2020.4.01.15-0016). Work is supported by the Latvian Academy of Sciences in the framework of FLPP (Plasmonic oxide quantum dots for energy saving smart windows, lzp-2018/1-0187).
First isomeric yield ratio measurements by direct ion counting and implications for the angular momentum of the primary fission fragments
2018
We report the first experimental determination of independent isomeric yield ratios using direct ion counting with a Penning trap, which offered such a high resolution in mass that isomeric states could be separated. The measurements were performed at the Ion Guide Isotope Separator On-Line (IGISOL) facility at the University of Jyvaskyla. The isomer production ratios of Ge-81, Y-96,Y-97 Sn-128(,1)30, and Sb-129 in the 25-MeV proton-induced fission of U-na(t) and Th-232 were studied. Three isomeric pairs (Ge-81, Y-96, and Sb-129) were measured for the first time for the U-na(t)(p, f) reaction, while all the reported yield ratios for the Th-232(p, f) reaction were determined for the first ti…
High‐nuclearity mixed‐valence magnetic clusters : A general solution of the double exchange problem
1996
We report here a general solution of the double‐exchange problem in the high‐nuclearity mixed valence systems containing arbitrary number P of the electrons delocalized over the network of N (P<N) localized spins. The developed approach is based on the successive (chainlike) spin‐coupling scheme and takes full advantage from the quantum angular momentum theory. In the framework of this approach the closed‐form analytical expressions are deduced for the matrix elements of the double exchange interaction, two‐electron transfer, and three‐center interaction that can be referred to as the potential exchange transfer. For the arbitrary nuclearity mixed‐valence systems the matrix elements of all …
The à 1Au state and the T2 potential surface of acetylene: Implications for triplet perturbations in the fluorescence spectra of the à state
1996
The cis–trans isomerization reaction on the T2 surface of acetylene and the lowest excited singlet state of acetylene, A 1Au, are investigated by ab initio electronic structure theory. We report optimized geometries, dipole moments, and harmonic vibrational frequencies of stationary points and adiabatic energy differences between them using basis sets as large as triple‐ζ plus double polarization with higher angular momentum functions, TZ(2df,2pd), and theoretical methods up to coupled‐cluster singles and doubles with a perturbative triples correction [CCSD(T)] and the equation‐of‐motion coupled‐cluster method (EOM‐CCSD). Our theoretical predictions should aid the interpretation of observat…
Water Structure Recovery in Chaotropic Anion Recognition: High-Affinity Binding of Dodecaborate Clusters to γ-Cyclodextrin
2015
Dodecaborate anions of the type B12X12(2-) and B12X11Y(2-) (X=H, Cl, Br, I and Y=OH, SH, NH3(+), NR3(+)) form strong (K(a) up to 10(6) L mol(-1), for B12Br12(2-)) inclusion complexes with γ-cyclodextrin (γ-CD). The micromolar affinities reached are the highest known for this native CD. The complexation exhibits highly negative enthalpies (up to -25 kcal mol(-1)) and entropies (TΔS up to -18.4 kcal mol(-1), both for B12I12(2-)), which position these guests at the bottom end of the well-known enthalpy-entropy correlation for CDs. The high driving force can be traced back to a chaotropic effect, according to which chaotropic anions have an intrinsic affinity to hydrophobic cavities in aqueous …
Micro magnetofluidics: droplet manipulation of double emulsions based on paramagnetic ionic liquids
2013
The ability to control and manipulate discrete fluid droplets by magnetic fields offers new opportunities in microfluidics. A surfactant-free and easy to realize technique for the continuous generation of double emulsion droplets, composed of an organic solvent and a paramagnetic ionic liquid, is applied. The inner phase of the emulsion droplet consists of imidazolium-based ionic liquids with either iron, manganese, nickel or dysprosium containing anions which provide paramagnetic behaviour. The double emulsion droplets are dispersed in a continuous phase of FC-40. All substances - the organic phase, the paramagnetic ionic liquid and the continuous phase -are immiscible. The magnetic proper…
Computed positron lifetimes in vacancies and vacancy-iron clusters in gold
1983
Abstract Annihilation characteristics are calculated for positrons trapped in clean and impurity decorated vacancy clusters in Au. The positron lifetime depends strongly on the structure of the clusters. In a strongly relaxed vacancy cluster, the lifetime can become smaller than the lifetime in a single vacancy. The substitution of some neighbour atoms of a vacancy cluster by Fe atoms has only a minor effect on the positron lifetimes.
Fragmentation of anthracene C14H10, acridine C13H9N and phenazine C12H8N2 ions in collisions with atoms
2014
International audience; We report experimental total, absolute, fragmentation cross sections for anthracene C14H10, acridine C13H9N, and phenazine C12H8N2 ions colliding with He at center-of-mass energies close to 100 eV. In addition, we report results for the same ions colliding with Ne, Ar, and Xe at higher energies. The total fragmentation cross sections for these three ions are the same within error bars for a given target. The measured fragment mass distributions reveal significant contributions from both delayed (≫10−12 s) statistical fragmentation processes as well as non-statistical, prompt (∼10−15 s), single atom knockout processes. The latter dominate and are often followed by sec…
Semiclassical Methods for the Description of Large Metal Clusters
1996
One of the most fascinating aspects of clusters is that they can be made arbitrarily large and therefore provide links between the microscopic and the macroscopic world. It is challenging to study how their physical properties change when going from atoms and small molecules to the bulk limit of condensed matter. But also the models and mathematical tools themselves, which are used in order to tackle the many-body problem, are an object of study for the theoretician. In particular, the question of how far quantum-mechanics must be carried with increasing size and where classical pictures become appropriate is of great interest. In this spirit, we discuss here some semiclassical methods for …