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Fedorov, A. S.
Optimization of the calculations of the electronic structure of carbon nanotubes / A. S. Fedorov, P. B. Sorokin // Phys. Solid State. - 2005. - Vol. 47, Is. 11. - P. 2196-2202, DOI 10.1134/1.2131167. - Cited References: 19 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
MOLECULAR-DYNAMICS
ELASTIC PROPERTIES
TUBES
Аннотация: A method is proposed for calculating the electronic structure and physical properties (in particular, Young's modulus) of nanotubes, including single-walled carbon nanotubes. This method explicitly accounts for the periodic boundary conditions for the geometric structure of nanotubes and makes it possible to decrease considerably (by a factor of 10-10(3)) the time needed to calculate the electronic structure with minimum error. In essence, the proposed method consists in changing the geometry of the structure by partitioning nanotubes into sectors with the introduction of the appropriate boundary conditions. As a result, it becomes possible to reduce substantially the size of the unit cell of the nanotube in two dimensions, so that the number of atoms in a new unit cell of the modified nanotube is smaller than the number of atoms in the initial unit cell by a factor equal to an integral number. A decrease in the unit cell size and the corresponding decrease in the number of atoms provide a means for drastically reducing the computational time, which, in turn, substantially decreases with an increase in the degree of partition, especially for nanotubes with large diameters. The results of the calculations performed for carbon and non-carbon (boron nitride) nanotubes demonstrate that the electronic structures, densities of states, and Young's moduli determined within the proposed approach differ insignificantly from those obtained by conventional computational methods. (c) 2005 Pleiades Publishing, Inc.

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Держатели документа:
Russian Acad Sci, Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Sorokin, P. B.; Федоров, Александр Семенович
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Metal-semiconductor (semimetal) superlattices on a graphite sheet with vacancies / L. A. Chernozatonskii [et al.] // JETP Letters. - 2006. - Vol. 84, Is. 3. - P. 115-118, DOI 10.1134/S0021364006150033. - Cited References: 25 . - ISSN 0021-3640

РУБ Physics, Multidisciplinary
Рубрики:
PSEUDOPOTENTIALS
FILMS
Аннотация: It has been found that periodically closely spaced vacancies on a graphite sheet cause a significant rearrangement of its electronic spectrum: metallic waveguides with a high density of states near the Fermi level are formed along the vacancy lines. In the direction perpendicular to these lines, the spectrum exhibits a semimetal or semiconductor character with a gap where a vacancy miniband is degenerated into impurity levels.

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Держатели документа:
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119991, Russia
Humboldt Univ, Inst Math, D-12489 Berlin, Germany
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660049, Russia
ИФ СО РАН
Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, 119991, Russian Federation
Institute of Mathematics, Humboldt University of Berlin, Berlin, 12489, Germany
Kirenskii Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660049, Russian Federation

Доп.точки доступа:
Chernozatonskii, L. A.; Sorokin, P. B.; Belova, E. E.; Bruning, J.; Fedorov, A. S.; Федоров, Александр Семенович
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Band-gap unification of partially Si-substituted single-wall carbon nanotubes / P. V. Avramov [et al.] // Phys. Rev. B. - 2006. - Vol. 74, Is. 24. - Ст. 245417, DOI 10.1103/PhysRevB.74.245417. - Cited References: 72 . - ISSN 1098-0121

РУБ Physics, Condensed Matter
Рубрики:
SILICON-CARBIDE NANOTUBES
   DENSITY-FUNCTIONAL THEORY
   TOTAL-ENERGY CALCULATIONS
   WAVE BASIS-SET
   ELECTRONIC-STRUCTURE
   AB-INITIO
   NANORODS
   EXCITATIONS
   TRANSITION
   NANOWIRES
Аннотация: The atomic and electronic structure of a set of pristine single wall SiC nanotubes as well as Si-substituted carbon nanotubes and a SiC sheet was studied by the local-density approximation (LDA) plane wave band structure calculations. Consecutive substitution of carbon atoms by Si leads to a gap opening in the energetic spectrum of the metallic (8,8) SWCNT with approximately quadratic dependence of the band gap upon the Si concentration. The same substitution for the semiconductor (10,0) single wall carbon nanotubes (SWCNT) results in a band gap minimum (0.27 eV) at similar to 25% of Si concentration. In the Si concentration region of 12-18 %, both types of nanotubes have less than 0.5 eV direct band gaps at the Gamma-Gamma point. The calculation of the chiral (8,2) SWSi0.15C0.85NT system gives a similar (0.6 eV) direct band gap. The regular distribution of Si atoms in the atomic lattice is by similar to 0.1 eV/atom energetically preferable in comparison with a random distribution. Time dependent density functional theory (DFT) calculations showed that the silicon substitution sufficiently increases (roughly by one order of magnitude) the total probability of optical transitions in the near infrared region, which is caused by the opening of the direct band gap in metallic SWCNTs, the unification of the nature and energy of the band gaps of all SWCNT species, the large values of Si3p parallel to r parallel to Si3s radial integrals and participation of Si3d states in chemical bonding in both valence and conductance bands.

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Держатели документа:
Japan Atom Energy Res Inst, Adv Sci Res Ctr, Takasaki Branch, Takasaki, Gumma 3701292, Japan
RAS, SB, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
RAS, Inst Biochem Phys, Moscow 119991, Russia
AIST, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan
Kyoto Univ, Dept Energy Sci & Technol, Sakyo Ku, Kyoto 6068501, Japan
ИФ СО РАН
Takasaki-branch, Advanced Science Research Center, Japan Atomic Energy Agency, Takasaki, 370-1292, Japan
L.V. Kirensky Institute of Physics SB RAS, 660036 Krasnoyarsk, Russian Federation
Institute of Biochemical Physics of RAS, 119991 Moscow, Russian Federation
Research Institute for Computational Science, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, 305-8568, Japan
Department of Energy Science and Technology, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Sorokin, P. B.; Fedorov, A. S.; Федоров, Александр Семенович; Fedorov, D. G.; Maeda, Y.
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Fedorov, A. S.
Density and thermodynamics of hydrogen adsorbed on the surface of single-walled carbon nanotubes / A. S. Fedorov, P. B. Sorokin // Phys. Solid State. - 2006. - Vol. 48, Is. 2. - P. 402-407, DOI 10.1134/S1063783406020351. - Cited References: 22 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
MOLECULAR-DYNAMICS
   ROOM-TEMPERATURE
   STORAGE
   ADSORPTION
   H-2
   TRANSITIONS
   TUBES
Аннотация: A method is proposed for calculating the adsorption of hydrogen in single-walled carbon nanotubes. This method involves solving the Schrodinger equation for a particle (hydrogen molecule) moving in a potential generated by the surrounding hydrogen molecules and atoms forming the wall of the carbon nanotube. The interaction potential for hydrogen molecules is taken in the form of the Silvera-Goldman empirical potential, which adequately describes the experimental data on the interaction between H(2) molecules (including the van der Waals interaction). The interaction of hydrogen molecules with carbon atoms is included in the calculation through the Lennard-Jones potential. The free energy at a nonzero temperature is calculated with allowance made for the phonon contribution, which, in turn, makes it possible to take into account the correlations in the mutual arrangement of the neighboring molecules. The dependences of the total energy, the free energy, and the Gibbs thermodynamic potential on the applied pressure P and temperature T are calculated for adsorbed hydrogen molecules. These dependences are obtained for the first time with due regard for the quantum effects. The pressure and temperature dependences of the hydrogen density m(P, T) are also constructed for the first time.

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Sorokin, P. B.; Федоров, Александр Семенович
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Sorokin, P. B.
Structure and properties of BeO nanotubes / P. B. Sorokin, A. S. Fedorov, L. A. Chernozatonskii // Phys. Solid State. - 2006. - Vol. 48, Is. 2. - P. 398-401, DOI 10.1134/S106378340602034X. - Cited References: 15 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
MOLECULAR-DYNAMICS
Аннотация: The structure of a new non-carbon (beryllium oxide BeO) nanotube consisting of a rolled-up graphene sheet is proposed, and its physical properties are described. Ab initio calculations of the binding energy, the electronic band structure, the density of states, the dependence of the strain energy of the nanotube on the nanotube diameter D, and the Young's modulus Y for BeO nanotubes of different diameters are performed in the framework of the density functional theory (DFT). From a comparison of the binding energies calculated for BeO nanotubes and crystalline BeO with a wurtzite structure, it is inferred that BeO nanotubes can be synthesized by a plasma-chemical reaction or through chemical vapor deposition. It is established that BeO nanotubes are polar dielectrics with a band gap of similar to 5.0 eV and a stiffness comparable to that of the carbon nanotubes (the Young's modulus of the BeO nanotubes Y-BeO is approximately equal to 0.7Y(C), where Y-C is the Young's modulus of the carbon nanotubes). It is shown that, for a nanotube diameter D 1 nm, the (n, n) armchair nanotubes are energetically more favorable than the (n, 0) zigzag nanotubes.

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119991, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, 119991, Russian Federation

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Chernozatonskii, L. A.
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Chernozatonskii, L. A.
Energy and electronic properties of non-carbon nanotubes based on silicon dioxide / L. A. Chernozatonskii, P. B. Sorokin, A. S. Fedorov // Phys. Solid State. - 2006. - Vol. 48, Is. 10. - P. 2021-2027, DOI 10.1134/S1063783406100337. - Cited References: 32 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
MOLECULAR-DYNAMICS
SIO2
Аннотация: The geometric, energy, and electronic characteristics of new non-carbon nanotubes based on silicon dioxide are investigated in the framework of the local electron density functional formalism. Nanotubes are classified according to the type of rolling-up of the SiO2 sheet. It is shown that, among the entire set of considered nanotubes with different symmetries, the (6, 0) nanotubes are energetically more favorable. The densities of states for nanotubes are calculated. It is established that all nanotubes are dielectrics with a wide band gap. The band gap varies over a wide range with a change in the longitudinal strain of the nanotube.

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Держатели документа:
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119991, Russia
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
ИФ СО РАН
Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, 119991, Russian Federation
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660036, Russian Federation

Доп.точки доступа:
Sorokin, P. B.; Fedorov, A. S.; Федоров, Александр Семенович
}
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Superlattices consisting of "lines" of adsorbed hydrogen atom pairs on graphene / L. A. Chernozatonskii [et al.] // JETP Letters. - 2007. - Vol. 85, Is. 1. - P. 77-81, DOI 10.1134/S002136400701016X. - Cited References: 25 . - ISSN 0021-3640

РУБ Physics, Multidisciplinary
Рубрики:
CARBON NANOTUBES
   ELECTRON-GAS
   GRAPHITE
   FILMS
   PSEUDOPOTENTIALS
Аннотация: The structures and electron properties of new superlattices formed on graphene by adsorbed hydrogen molecules are theoretically described. It has been shown that superlattices of the (n, 0) zigzag type with linearly arranged pairs of H atoms have band structures similar to the spectra of (n, 0) carbon nanotubes. At the same time. superlattices of the (n, n) type with a "staircase" of adsorbed pairs of H atoms are substantially metallic with a high density of electronic states at the Fermi level and this property distinguishes their spectra from the spectra of the corresponding (n, n) nanotubes. The features of the spectra have the Van Hove form, which is characteristic of each individual superlattice. The possibility of using such planar structures with nanometer thickness is discussed.

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Держатели документа:
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia
Humboldt Univ, Inst Math, D-12489 Berlin, Germany
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660049, Russia
ИФ СО РАН
Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, 119334, Russian Federation
Institute of Mathematics, Humboldt University of Berlin, Berlin, 12489, Germany
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660049, Russian Federation

Доп.точки доступа:
Chernozatonskii, L. A.; Sorokin, P. B.; Belova, E. E.; Bruning, J.; Fedorov, A. S.; Федоров, Александр Семенович
}
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Theoretical study and experimental investigation of hydrogen absorption by carbon nanomaterials / G. N. Churilov [et al.] // NATO Science for Peace and Security Series A: Chemistry and Biology. - 2007. - Т. 2007, № . - С. 127-132, DOI 10.1007/978-1-4020-5514-0_14 . - ISSN 1874-6489

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Держатели документа:
Bar-Ilan University
Kirensky Institute of Physics SB RAS
Krasnoyarsk State Technical University
Universidad Autonoma De Ciudad Juarez
Доп.точки доступа:
Churilov, G. N. ; Чурилов Григорий Николаевич; Fedorov, A. S. ; Федоров, Александр Семенович; Sorokin, P. B.; Сорокин, Павел Борисович; Novikov, P. V.; Новиков, Павел Вадимович; Bulina, N. V.; Булина, Наталья Васильевна; Marchenko, S. A. ; Martinez, Yu. S. ; Gedanken, A.
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Density-functional theory study of the electronic structure of thin Si/SiO2 quantum nanodots and nanowires / P. V. Avramov [et al.] // Phys. Rev. B. - 2007. - Vol. 75, Is. 20. - Ст. 205427, DOI 10.1103/PhysRevB.75.205427. - Cited References: 63 . - ISSN 1098-0121

РУБ Physics, Condensed Matter
Рубрики:
ERBIUM ION LUMINESCENCE
   TOTAL-ENERGY CALCULATIONS
   WAVE BASIS-SET
   POROUS SILICON
   OPTICAL-PROPERTIES
   OXIDIZED SI
   SEMICONDUCTOR NANOWIRES
   PHASE-TRANSFORMATIONS
   NANOCRYSTALS
   CONFINEMENT
Аннотация: The atomic and electronic structures of a set of proposed pentagonal thin (1.6 nm in diameter) silicon/silica quantum nanodots (QDs) and nanowires (NWs) with narrow interface, as well as parent metastable silicon 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 silicon. 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/SiO2 species. The top of the valence band and the bottom of conduction band of the particles are formed by the silicon core derived states. The theoretical band gap width is determined by the length of the Si/SiO2 clusters and describes the size confinement effect in the experimental photoluminescence spectra of the silica embedded nanocrystalline silicon with high accuracy.

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Держатели документа:
Japan Atom Energy Agcy, Adv Sci Res Ctr, Takasaki Branch, Takasaki, Gumma 3701292, Japan
Russian Acad Sci, LV Kirensky Phys Inst, SB, Krasnoyarsk 660036, Russia
Russian Acad Sci, NM Emanuel Inst Biochem Phys, Moscow 119334, Russia
Kyoto Univ, Dept Energy Sci & Technol, Kyoto 6068501, Japan
ИФ СО РАН

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Kuzubov, A. A.; Кузубов, Александр Александрович; Fedorov, A. S.; Федоров, Александр Семенович; Sorokin, P. B.; Tomilin, F. N.; Томилин, Феликс Николаевич; Maeda, Y.
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10.

Multiterminal nanowire junctions of silicon: A theoretical prediction of atomic structure and electronic properties [Text] / P. V. Avramov [et al.] // Nano Letters. - 2007. - Т. 7, № 7. - С. 2063-2067, DOI 10.1021/nl070973y . - ISSN 1530-6984. - ISSN 1530-6992

ГРНТИ

РИНЦ
Держатели документа:
Ames National Laboratory,Department of Chemistry,Iowa State University
L. V. Kirensky Institute of Physics,SB RAS
N M. Emanuel Institute of Biochemical Physics,RAS
Takasaki Branch,Advanced Science Research Center,Japan Atomic Energy Agency
Доп.точки доступа:
Avramov, P. V.; Аврамов Павел Вениаминович; Sorokin, P. B. ; Chernozatonskii, L. A. ; Gordon, M. S.
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