Search results for "Clusters"
showing 10 items of 1274 documents
First-principles calculations on Fe-Pt nanoclusters of various morphologies
2017
Financial support provided by Scientific Research Project for Students and Young Researchers Nr. SJZ/2016/17 implemented at the Institute of Solid State Physics, University of Latvia, is greatly acknowledged. A.P. and R.E. express their gratitude to High-performance computer centers of ISSP (University of Latvia) and St. Petersburg University. This research was partially supported by Graphene Flagship GrapheneCore1-AMD-696656-4.
First-Principles Simulations of Interstitial Atoms in Ionic Solids
1995
The atomic and electronic structure of the radiation-induced interstitial atoms in MgO and KCl crystals representing two broad classes of ionic solids are calculated and compared. The first-principles full potential LMTO method is applied to a 16-atom supercell. For both crystals the energetically most favourable configuration is a dumbbell centered at a regular anion site. Its (110) and (111) orientations are very close in energy which permits the dumbbell to rotate easily on a lattice site. The mechanism and the relevant activation energy for thermally activated diffusion hops from the dumbbell equilibrium position to the cube face and cube center are discussed in the light of the availab…
Electrostatic model and NMR results for EFG tensors in tetragonal BaTiO3
1990
Abstract We present 47,49Ti and 135,137Ba NMR second-order quadrupolar rotation patterns in a tetragonal single domain crystal of BaTiO3. These data will be analysed in terms of a ionic polarizable point multipole model.
Nuclear shell model applied to metallic clusters
1993
We apply the nuclear shell model to jellium clusters of up to twenty-one Na atoms. Binding energies, ionization potentials, and photoabsorption cross sections are calculated and compared with mean-field results.
Electronic structure of MgO-supported Au clusters: quantum dots probed by scanning tunneling microscopy.
2007
We investigate via density functional theory (DFT) the appearance of small MgO-supported gold clusters with 8 to 20 atoms in a scanning tunneling microscope (STM) experiment. Comparison of simulations of ultrathin films on a metal support with a bulk MgO leads to similar results for the cluster properties relevant for STM. Simulated STM pictures show the delocalized states of the cluster rather than the atomic structure. This finding is due to the presence of s- derived delocalized states of the cluster near the Fermi energy. The properties of theses states can be understood from a jellium model for monovalent gold.
Role of Donor and Acceptor Substituents on the Nonlinear Optical Properties of Gold Nanoclusters
2018
In recent years, a large number of monolayer-protected clusters (MPCs) have been studied by means of single crystal structure characterization. A central aspect of research on MPCs is the correlation of their interesting optical properties with structural features and the formulation of a theoretical framework that allows interpretation of their unique properties. For this, superatom and jellium models have been proven successful. Little attention, however, has been paid to the influence of the protecting ligands. Here, we investigate the effect of changes in [Au25(SR)18-x(SR′)x]−, where SR′ represents a para-substituted thiophenolate derivative (SPh-4-X). We computed the first hyperpolariz…
Quadratic nonlinear optical parameters of 7% MgO-doped LiNbO3 crystal
2016
International audience; Pure and 7% MgO-doped lithium niobate (LiNbO3) single crystals were grown by the Czochralski technique. The shift of optical absorption edge in 7% MgO-doped crystal in direction of shorter wavelength compared to undoped crystal was observed. The second harmonic generation measurements of 7% MgO-doped LiNbO3 crystal were performed at room temperature by means of the rotational Maker fringe technique using Nd:YAG laser generating at 1064 nm in picoseconds regime. Experimentally obtained value of nonlinear optical coefficient d33 for 7% MgO-doped LiNbO3 was found to be less than for undoped crystal but higher than for 5% MgO-doped. I-type phase-matched second harmonic g…
Magneto-optical Investigations of Nanostructured Materials Based on Single Molecule Magnets Monitor Strong Environmental Effects
2007
The determination of the magnetic properties of molecular magnets in environments similar to those used in spintronic devices is fundamental for the development of applications. Single-molecule magnets (SMMs) are molecular cluster systems that display magnetic hysteresis of dynamical origin at low temperature. As they behave like perfectly monodisperse nanomagnets and show clear macroscopic quantum effects in their magnetic properties, they are extremely appealing candidates for the forthcoming generation of molecular devices: they have been proposed as efficient systems for quantum computation, ultra-high-density magnetic recording media, and molecular spintronic systems. These attractive …
Multi-color resonance ionization of laser ablated gadolinium at high laser power
2005
Abstract Spectroscopic and analytical properties of a trace analytical method using multi-step resonance ionization at high laser intensities (>kW/cm 2 ) have been investigated with gadolinium as a test element. Strongly saturated transitions are observed, which have been used for a temperature determination of the atoms in the laser ablated plume. Regimes of multi-step resonance ionization and multiphoton ionization could be distinguished. Analytical performances due to resonance enhancement and resulting discrimination against non-resonant background, precision in isotope ratio determination and overall detection efficiency are discussed.