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Journal Articles

Contact-induced spin polarization in BNNT(CNT)/TM (TM=Co, Ni)nanocomposites

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:38.5(Physics, Applied)

Journal Articles

High-capacity electrode material BC$$_{3}$$ for lithium batteries proposed by ${it ab initio}$ simulations

Kuzubov, 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:38 Percentile:80.89(Materials Science, Multidisciplinary)

Journal Articles

Density-functional theory study of the electronic structure of thin Si/SiO$$_{2}$$ quantum nanodots and nanowires

Avramov, 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:18 Percentile:60.85(Materials Science, Multidisciplinary)

The atomic and electronic structures of a set of proposed pentagonal thin (1.6 nm in diameter) Si/SiO$$_{2}$$ 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$$_{85}$$) 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$$_{2}$$ 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$$_{2}$$ clusters and describes the size confinement effect in the experimental photoluminescence spectra of the silica embedded nanocrystalline Si with high accuracy.

Oral presentation

Structure and electronic properties of Si/SiO$$_{2}$$ clusters, nanoparticles and nanowires

Avramov, P.; Kuzubov, A. A.*; Fedorov, A. A.*; Tomilin, F. N.*; Sorokin, P. B.*

no journal, , 

The small Si$$_{m}$$O$$_{n}$$ clusters are the precursors of the Si/SiO$$_{2}$$ objects and play a key role in their synthesis. The reaction paths for formation and isomerization of a set of silica Si$$_{m}$$O$$_{n}$$ (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 Si$$_{3}$$O$$_{3}$$ and Si$$_{3}$$O$$_{4}$$ 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$$_{2}$$ 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$$_{2}$$ surface leads to stabilization of the atomic structure of all Si/SiO$$_{2}$$ nanowires and to the opening of the semiconductor gap ($$sim$$1.4eV) in the TDOS. The top of the valence band and the bottom of the conductivity band of the Si/SiO$$_{2}$$ nanoobjects are formed manly by Si p-states.

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