Search results for " clusters"
showing 10 items of 1091 documents
Tunable 2D-gallium arsenide and graphene bandgaps in a graphene/GaAs heterostructure : an ab initio study
2019
The bandgap behavior of 2D-GaAs and graphene have been investigated with van der Waals heterostructured into a yet unexplored graphene/GaAs bilayer, under both uniaxial stress along c axis and different planar strain distributions. The 2D-GaAs bandgap nature changes from [Formula: see text]-K indirect in isolated monolayer to [Formula: see text]-[Formula: see text] direct in graphene/GaAs bilayer. In the latter, graphene exhibits a bandgap of 5 meV. The uniaxial stress strongly affects the graphene electronic bandgap, while symmetric in-plane strain does not open the bandgap in graphene. Nevertheless, it induces remarkable changes on the GaAs bandgap-width around the Fermi level. However, w…
Time-resolved luminescence and excitation spectroscopy of co-doped Gd3Ga3Al2O12 scintillating crystals
2020
The work of Viktorija Pankratova was supported by the Latvian Science Council grant LZP-2018/2-0358. Vladimir Pankratov gratefully acknowledges the financial support from the Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST «MISiS» (Grant No. К3-2018-021). The research leading to this result has also been supported by the project CALIPSO plus under the Grant Agreement 730872 from the EU Framework Programme for Research and Innovation HORIZON 2020. Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESP…
Effect of melting on ionization potential of sodium clusters
2003
The effect of melting transition on the ionization potential has been studied for sodium clusters with 40, 55, 142, and 147 atoms, using ab initio and classical molecular dynamics. Classical and ab initio simulations were performed to determine the ionization potential of Na142 and Na147 for solid, partly melted, and liquid structures. The results reveal no correlation between the vertical ionization potential and the degree of surface disorder, melting, or the total energy of the cluster obtained with the ab initio method. However, in the case of 40 and 55 atom clusters, the ionization potential seems to decrease when the cluster melts.
The influence of molecular properties of additives on the stability of polyethylene in high electric fields
2003
Results are presented of studies of some molecular properties, i.e., dipole moment, total polarizability, and electronic polarizability, of dihalide and diamine derivatives of phenylene, p,p'-bi-phenylene and carbazole, which are used as additives for physical modification of polyethylene. The diffusion coefficients of these substances from a polyethylene matrix were estimated, and the stability of modified polyethylene in high electric fields (50 Hz) was found. The mechanism of action of high-voltage stabilizers in polyethylene was verified. >
Fission barriers of doubly charged silver clusters
1999
The monomer evaporation energies and fission barriers of doubly charged silver cluster ions in the size range 9≤n≤25 are measured by collision induced dissociation. They are compared to the dissociation energies of singly charged silver clusters. A macroscopic liquid drop model combined with empirical microscopic corrections successfully describes the measured fission barriers.
Self-Assembled Zinc Oxide Quantum Dots Using Spray Pyrolysis Methodology
2011
Self-assembled ZnO quantum dots (QDs) have been obtained on different substrates by using the atmospheric spray pyrolysis methodology under well-defined growth conditions. The evolution of size and...
Luminescence Center Excited State Absorption in Calcium and Zinc Tungsates
2002
The tungstate crystals are well known scintillators. The mechanism of luminescence center formation and the luminescence center model are under discussion today. The results of time-resolved spectroscopy of luminescence center in ZnWO4 and CaWO4 in wide temperature regions was presented. The luminescence and induced absorption under pulsed electron beam excitation (pulse duration 10 ns, 0.26 MeV) were studied. The experimental equipment used allows one to obtain the transient absorption spectra, luminescence decay kinetics and transient absorption relaxation times.
First-principles calculations of perovskite thin films
2002
Abstract The results of the electronic structure calculations for different surface terminations of SrTiO3 (1 0 0) perovskite thin films are discussed. These calculations are based on ab initio Hartree–Fock method with a posteriori electron correlation corrections and density functional theory with a number of different exchange-correlation functionals, including hybrid (B3PW, B3LYP) exchange techniques. Results are compared with previous ab initio plane-wave local density approximation and classical shell model calculations. Calculated considerable increase of the Ti–O chemical bond covalency nearby the surface is confirmed by experimental data. We predict also the band-gap reduction, espe…
Electronic Shell Structure and the Crystal Field Splitting in Simple Metals Clusters
1991
An upper limit for the number of atoms in metal clusters capable of exhibiting electronic shell structure has been estimated by comparing the energy difference between the highest occupied and the lowest unoccupied state with the crystal field splitting. The former is obtained by solving the Schrodinger equation for a spherical potential well with hard walls while the latter is obtained from the band structure of the solid. The results indicate that shell structures may persist in clusters containing as many as a million atoms.
Neutron scattering study of structural and magnetic size effects in NiO
2013
Nickel oxide powders with the grain size of 13–1500 nm have been studied by neutron scattering, scanning electron microscopy and vibrating sample magnetometry. We have found that the atomic structure and the antiferromagnetic ordering are nearly independent of the average size of grains. The existence of the uncompensated spins in nanoparticles with the grain size below 100 nm has been detected.