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Stabilization of cubic ordering of zirconium dioxide nanoclusters on silicon with laser ablation

Rare Metals 2007年第S1期26卷 10-13页

作者： KUZ'MENKO A P PETERSON M B KUZ'MENKO N A zavodinsky v g PUgACHEvSKY M A DOBROMYSLOv M B Laboratory Quantum Electronic & Laser Technology Pacific National University Institute for Materials Science FEB RAS

Regimes of continuous and pulsed laser action on high-melting oxide compounds of ZrO2 were found with the aim of obtaining steady coatings on monocrystal silicon on laser ablation.X-ray phase analyses,scanning and atomic-force microscopy reveal that the coatings obtained are of nanocluster structure with the cubic *** this case the nanoclusters reach several hundreds of nanometers in *** assumption was made that on laser ablation of ZrO2 thermostabilization may take place where a minimum of the surface energy is attained just at cubic ordering.

关键词： laser ablation thermostabilization atomic-force microscopy nanocluster structure monocrystal silicon

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Computer study of elastic properties of small nanoparticles

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广东有色金属学报 2005年第2期15卷 218-218页

作者： zavodinsky v.g. Chibisov A.N. gnidenko A.A. Aleinikova M.A. Institute of Materials Science Far Eastern Branch of the Russian Academy of Sciences Khabarovsk 680042 Russia Amur State University Blagoveshchensk 675027 Institute of Materials Science

The density functional theory and the method of pseudopotentials (quantum mechanical calculations from first principles) were used to study reactions of small nanoparticles aluminum (2-13 atoms), silicon (5-18 atoms) ... 详细信息

关键词：弹性体纳米材料铝氧化锆微粒子结构

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The influence of low voltage discharges on structure and phase transformations of metallic foils

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广东有色金属学报 2005年第2期15卷 495-495页

作者： Pyachin S.A. verkhoturov A.D. zavodinsky v.g. Pugachevsky M.A. Institute for Materials Science KSC FEB RAS Khabarovsk 680042 Russian

A low voltage electrospark processing of materials allows one to modify the chemical composition and structure of metal layers due to thermo-mechanical influence of discharges and transfer of materials from one electr... 详细信息

关键词：电压金属薄片化学成分相变化

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New Orbital-Free Approach for Density Functional Modeling of Large Molecules and Nanoparticles

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Modeling and Numerical Simulation of Material Science 2015年第2期5卷 39-47页

作者： v. zavodinsky O. gorkusha Institute of Materials Science Russian Academy of Sciences Khabarovsk Russia Institute of Applied Mathematics Russian Academy of Sciences Khabarovsk Russia

Development of the orbital-free (OF) approach of the density functional theory (DFT) may result in a power instrument for modeling of complicated nanosystems with a huge number of atoms. A key problem on this way is calculation of the kinetic energy. We demonstrate how it is possible to create the OF kinetic energy functionals using results of Kohn-Sham calculations for single atoms. Calculations provided with these functionals for dimers of sp-elements of the C, Si, and ge periodic table rows show a good accordance with the Kohn-Sham DFT results.

关键词： Orbital Free Kinetic Functional Modeling Nanosystems

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Total Energy and Electronic States of CdSe Nanoparticles

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Semiconductor Science and Information Devices 2022年第1期4卷 1-7页

作者： v.zavodinsky O.gorkusha A.Kuz’menko Institute of Applied Mathematics Khabarovsk DivisionKhabarovsk680000Russia South-West State University Kursk305040Russia

The authors fulfilled calculations of the total energy and electronic states of Cd_(n)Se_(n) nanoparticle:“wurzite”,“sphalerite”and“rock-salt”types of the *** was shown that at n≤72 the“rock-salt”type is the most favorable *** the extrapolation of the behavior of the energy per Cd-Se atomic pair shows that for n>130(corresponding to a size of about 2 nm),particles with a“wurtzite”structure can be more *** of the“wurtzite”and“rock-salt”types have an electronic structure with an energy *** particles with the“wurtzite”structure,the gap width decreases with increasing particle size:from 3.3 ev to 2.2 ev as the particle increases from 0.5 nm to 1.5 *** particles of the“rock-salt”type,the gap width grows slightly,remaining about 3 ev.“Sphalerite”-type particles have a metal-like electronic structure.

关键词： Nanoparticles Cadmium selenide Total energy Energetic gap Modeling with pseudopotentials

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Electronic Structure of CdS Nanoparticles and CdSe/CdS Nanosystems

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Semiconductor Science and Information Devices 2022年第2期4卷 29-34页

作者： v.zavodinsky O.gorkusha A.Kuz’menko Institute of Applied Mathematics Khabarovsk DivisionKhabarovsk680038Russia South-West State University Kursk305040Russia

The electronic states of“wurtzite”CdS nanoparticles and CdSe/CdS nanosystems with up to 80 pairs of Cd-Se or CdS atoms were *** results for CdS particles were compared with the results obtained earlier for CdSe particles of the same size and with published calculations of other *** calculated gap values in the range of 2.84 ev~3.78 ev are typical for CdS particles of studied sizes in accordance with results of published *** CdSe/CdS nanosystems were considered as layered ones and as quantum *** layered CdSe/CdS systems with two-layer CdS coverings can be interpreted in terms of combinations of two semiconductors with different energy band gaps(2.6 ev and 3.3 ev),while analogous systems with single-layer CdS coverings do not demonstrate a two-gap electron *** of a CdSe/CdS quantum dot shows that the single-layer CdS shell demonstrates a tendency for the formation of the electronic structure with two energy gaps:approximately of 2.5 ev and 3.0 ev.

关键词： Nanoparticles Cadmium sulfide Cadmium selenide Energy gap Modeling with pseudopotentials

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