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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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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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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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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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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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Chernozatonskii, L. A.
Two-dimensional semiconducting nanostructures based on single graphene sheets with lines of adsorbed hydrogen atoms / L. A. Chernozatonskii, P. B. Sorokin, J. W. Bruning // Appl. Phys. Lett. - 2007. - Vol. 91, Is. 18. - Ст. 183103, DOI 10.1063/1.2800889. - Cited References: 24 . - ISSN 0003-6951

РУБ Physics, Applied
Рубрики:
CARBON
GAS
Кл.слова (ненормированные):
Electronic properties -- Energy gap -- Graphite -- Hydrogen -- Semiconductor materials -- Superlattices -- Electronic spectra -- Graphene sheets -- Quasi-two-dimensional heterostructures -- Semiconducting nanostructures -- Nanostructured materials
Аннотация: It is shown that lines of adsorbed hydrogen pair atoms divide the graphene sheet into strips and form hydrogen-based superlattice structures (2HG-SL). We show that the formation of 2HG-SL changes the electronic properties of graphene from semimetal to semiconductor. The electronic spectra of "zigzag" (n,0) 2HG-SL is similar to that of (n,0) carbon nanotubes and have a similar oscillation of band gap with n, but with nonzero minimal values. The composite dual-periodic (n,0)+(m,0) 2HG-SLs of zigzag strips are analyzed, with the conclusion that they may be treated as quasi-two-dimensional heterostructures. (C) 2007 American Institute of Physics.

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Держатели документа:
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Humboldt Univ, Math Inst, D-12489 Berlin, Germany
ИФ СО РАН
Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, 4 Kosigina St., Moscow 119334, Russian Federation
Siberian Federal University, 79 Svobodny Ave., Krasnoyarsk 660041, Russian Federation
Kirensky Institute of Physics, Russian Academy of Sciences, Academgorodok, Krasnoyarsk 660036, Russian Federation
Institute of Mathematics, Humboldt University of Berlin, Berlin 12489, Germany

Доп.точки доступа:
Sorokin, P. B.; Bruning, J. W.
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    Atypical quantum confinement effect in silicon nanowires / P. B. Sorokin [et al.] // J. Phys. Chem. A. - 2008. - Vol. 112, Is. 40. - P9955-9964, DOI 10.1021/jp805069b. - Cited Reference Count: 25. - Гранты: This work was in part partially supported by a CREST (Core Research for Evolutional Science and Technology) grant in the Area of High Performance Computing for Multiscale and Multiphysics Phenomena from the Japan Science and Technology Agency (JST) as well as by Russian Fund of Basic Researches (grant 08-02-01096) (L.A.C.). P.V.A. acknowledges the encouragement of Dr. Keiji Morokuma, Research Leader at Fukui Institute for Fundamental Chemistry. The geometry of all presented structures was visualized by ChemCraft software.SUP25/SUP L.A.C. acknowledges I. V. Stankevich for help and fruitful discussions. P.B.S. is grateful to the Joint Supercomputer Center of the Russian Academy of Sciences for access to a cluster computer for quantum-chemical calculations. - Финансирующая организация: Japan Science and Technology Agency (JST); Russian Fund of Basic Researches [08-02-01096] . - OCT 9. - ISSN 1089-5639
Рубрики:
ELECTRONIC-STRUCTURE
   OPTICAL-PROPERTIES
   SI
   DENSITY
   WIRES
   EXCHANGE
   ATOMS
   DOTS
Кл.слова (ненормированные):
Electric wire -- Energy gap -- Gallium alloys -- Mathematical models -- Nanostructured materials -- Nanostructures -- Nanowires -- Quantum confinement -- Quantum electronics -- Semiconductor quantum dots -- Silicon -- Ami methods -- Band gaps -- Blue shifts -- Dinger equations -- Linear junctions -- Monotonic decreases -- Quantum confinement effects -- Quantum dots -- Semiempirical -- Silicon nanowires -- System sizes -- Theoretical models -- Nanocrystalline silicon -- nanowire -- quantum dot -- silicon -- article -- chemistry -- electron -- quantum theory -- Electrons -- Nanowires -- Quantum Dots -- Quantum Theory -- Silicon
Аннотация: The quantum confinement effect (QCE) of linear junctions of silicon icosahedral quantum dots (IQD) and pentagonal nanowires (PNW) was studied using DFT and semiempirical AM1 methods. The formation of complex IQD/PNW structures leads to the localization of the HOMO and LUMO on different parts of the system and to a pronounced blue shift of the band gap; the typical QCE with a monotonic decrease of the band gap upon the system size breaks down. A simple one-electron one-dimensional Schrodinger equation model is proposed for the description and explanation of the unconventional quantum confinement behavior of silicon IQD/PNW systems. On the basis of the theoretical models, the experimentally discovered deviations from the typical QCE for nanocrystalline silicon are explained.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
LV Kirenskii Inst Phys, SB RAS, Krasnoyarsk 660036, Russia
RAS, N M Emanuel Inst Biochem Phys, Moscow 119334, Russia
Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan
Natl Inst Adv Ind Sci & Technol, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan

Доп.точки доступа:
Sorokin, P. B.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Avramov, P. V.; Chernozatonskii, L.A.; Fedorov, D.G.
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Quantum dots embedded into silicon nanowires effectively partition electron confinement [Text] / P. V. Avramov, P. B. Sorokin [et al.] // J. Appl. Physics. - 2008. - Vol. 104. - P054305(6)

РИНЦ

Доп.точки доступа:
Avramov, P.V.; Sorokin, P.B.; Fedorov, D.G.; Chernozatonskii, L.A.; Narumi, K.; Ovchinnikov, S.G.; Morokuma, K.
}
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New symmetric families of silicon quantum dots and their conglomerates as a tunable source of photoluminescence in nanodevices / Avramov P.V., Fedorov D.G., Sorokin P.B., Chernozatonskii L.A., Gordon M.S. // arXiv. - 2008. - Ст. 0709.2279v1

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Доп.точки доступа:
Avramov, P.V.; Fedorov, D.G.; Sorokin, P. B.; Chernozatonskii, L.A.; Gordon, M.S.
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10.

Quantum dots embedded into silicon nanowires effectively partition electron confinement / P. V. Avramov [et al.] // J. Appl. Phys. - 2008. - Vol. 104, Is. 5. - Ст. 54305, DOI 10.1063/1.2973464. - Cited References: 22. - This work was, in part, partially supported by a Core Research for Evolutional Science and Technology (CREST) grant in the area of high performance computing for multi-scale and multiphysics phenomena from the Japan Science and Technology Agency (JST) as well as by the Russian Fund of Basic Researches (Grant No. 05-02-17443) (L.A.C.). One of the authors (P.V.A.) acknowledges the encouragement of Dr. Keiji Morokuma, Research Leader at Fukui Institute. The geometry of all presented structures was visualized by ChemCraft software. SUP23/SUP L.A.C. acknowledges I. V. Stankevich for help and fruitful discussions. P.B.S. is grateful to the Joint Supercomputer Center of the Russian Academy of Sciences for access to a cluster computer for quantum-chemical calculations. . - ISSN 0021-8979

РУБ Physics, Applied
Рубрики:
OPTICAL-PROPERTIES
   POROUS SILICON
   WIRES
   PREDICTION
   GROWTH
Кл.слова (ненормированные):
Electric currents -- Electric wire -- Electronic states -- Electronic structure -- Nanostructured materials -- Nanostructures -- Nanowires -- Nonmetals -- Optical waveguides -- Plasma confinement -- Quantum confinement -- Quantum electronics -- Semiconducting silicon compounds -- Silicon -- electronic state -- Band gaps -- Electron confinements -- Electronic-structure calculations -- Embedded structures -- Quantum confinement effect -- Quantum dots -- Semi-empirical methods -- Silicon nanowires -- Silicon quantum dots -- Semiconductor quantum dots
Аннотация: Motivated by the experimental discovery of branched silicon nanowires, we performed theoretical electronic structure calculations of icosahedral silicon quantum dots embedded into pentagonal silicon nanowires. Using the semiempirical method, we studied the quantum confinement effect in the fully optimized embedded structures. It was found that (a) the band gaps of the embedded structures are closely related to the linear sizes of the longest constituting part rather than to the total linear dimension and (b) the discovered atypical quantum confinement with a plateau and a maximum can be attributed to the substantial interactions of near Fermi level electronic states of the quantum dots and nanowire segments. (c) 2008 American Institute of Physics.

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Держатели документа:
[Avramov, Pavel V.] Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan
[Fedorov, Dmitri G.] Natl Inst Adv Ind Sci & Technol, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan
[Sorokin, Pavel B.
Ovchinnikov, Sergei G.] LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
[Sorokin, Pavel B.
Ovchinnikov, Sergei G.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Sorokin, Pavel B.
Chernozatonskii, Leonid A.] RAS, NM Emanuel Inst Biochem Phys, Moscow 119334, Russia
ИФ СО РАН
Fukui Institute for Fundamental Chemistry, Kyoto University, 34-3 Takano Nishihiraki, Sakyo, Kyoto 606-8103, Japan
Research Institute for Computational Science, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, 305-8568, Japan
L.V. Kirensky Institute of Physics, SB, RAS, 660036 Krasnoyarsk, Russian Federation
Siberian Federal University, 79 Svobodny Av., 660041 Krasnoyarsk, Russian Federation
N.M. Emanuel Institute of Biochemical Physics, RAS, 119334 Moscow, Russian Federation

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Fedorov, D. G.; Sorokin, P. B.; Chernozatonskii, L. A.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
}
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