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Kuzubov, A. A.*; Kovaleva, E. A.*; Avramov, P. V.*; Kuklin, A. V.*; Mikhaleva, N. S.*; Tomilin, F. N.*; Sakai, Seiji; Entani, Shiro; Matsumoto, Yoshihiro*; Naramoto, Hiroshi*
Journal of Applied Physics, 116(8), p.084309_1 - 084309_4, 2014/08
Times Cited Count：9 Percentile：36.46(Physics, Applied)
for lithium batteries proposed by 
simulationsKuzubov, A. A.*; Fedorov, A. S.*; Eliseeva, N. S.*; Tomilin, F. N.*; Avramov, P.; Fedorov, D. G.*
Physical Review B, 85(19), p.195415_1 - 195415_4, 2012/05
Times Cited Count：42 Percentile：81.80(Materials Science, Multidisciplinary)
quantum nanodots and nanowiresAvramov, P.; Kuzubov, A. A.*; Fedorov, A. S.*; Sorokin, P. B.*; Tomilin, F. N.*; Maeda, Yoshihito
Physical Review B, 75(20), p.205427_1 - 205427_8, 2007/05
Times Cited Count：19 Percentile：61.30(Materials Science, Multidisciplinary)The atomic and electronic structures of a set of proposed pentagonal thin (1.6 nm in diameter) Si/SiO quantum nanodots (QDs) and nanowires (NWs) with narrow interface, as well as parent metastable Si structures (1.2 nm in diameter), were studied using cluster B3LYP/6-31G
and periodic boundary condition (PBC) plane-wave (PW) pseudopotential (PP) local-density approximation methods. The total density of states (TDOS) of the smallest quasispherical QD (Si
) corresponds well to the PBC PW PP LDA TDOS of the crystalline Si. The elongated SiQDs and SiNWs demonstrate the metallic nature of the electronic structure. The surface oxidized layer opens the band gap in the TDOS of the Si/SiO species. The top of the valence band and the bottom of conduction band of the particles are formed by the Si core derived states. The theoretical band gap width is determined by the length of the Si/SiO clusters and describes the size confinement effect in the experimental photoluminescence spectra of the silica embedded nanocrystalline Si with high accuracy.
clusters, nanoparticles and nanowiresAvramov, P.; Kuzubov, A. A.*; Fedorov, A. A.*; Tomilin, F. N.*; Sorokin, P. B.*
no journal, ,
The small Si
O
clusters are the precursors of the Si/SiO objects and play a key role in their synthesis. The reaction paths for formation and isomerization of a set of silica SiO (m=2, 3, n=1-5) nanoclusters have been investigated using second order pertubation theory (MP2) with the 6-31G(d) basis set. Although transition states have been located for many isomerization reactions, only for SiO and SiO
some transition states have been found for the formation of a cluster from the separated reactants. The electronic structure calculations of the Si and Si/SiO quantum dots and nanowires have been performed using the DFT B3LYP/6-31G and PBC LDA PP PW approximations. The polycrystalline nature of the Si nanowires and Si quantum dots leads to the metallic state of all species. The oxidized SiO surface leads to stabilization of the atomic structure of all Si/SiO nanowires and to the opening of the semiconductor gap (
1.4eV) in the TDOS. The top of the valence band and the bottom of the conductivity band of the Si/SiO nanoobjects are formed manly by Si p-states.
