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Intrinsic edge asymmetry in narrow zigzag hexagonal heteroatomic nanoribbons causes their subtle uniform curvature / P. V. Avramov [et al.] // J. Phys. Chem. Lett. - 2012. - Vol. 3, Is. 15. - P. 2003-2008, DOI 10.1021/jz300625t. - Cited References: 42. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and the Molecular Spintronics Group for hospitality and fruitful collaboration. D.G.F. thanks Prof. Kazuo Kitaura for many fruitful discussions and the Next Generation SuperComputing Project, Nanoscience Program and Strategic Programs for Innovative Research (MEXT, Japan) for financial support. This work was partially supported by Russian Ministry of Education and Science (Contract No. 16.552.11.7014) (P.B.S.). . - ISSN 1948-7185

РУБ Chemistry, Physical + Nanoscience & Nanotechnology + Materials Science, Multidisciplinary + Physics, Atomic, Molecular & Chemical + Boron nitride + Density functional theory + Electronic structure + Fluorine + Graphene + Orbital calculations + Quantum chemistry + Silicon carbide
Рубрики:
MOLECULAR-ORBITAL METHOD
   WALLED CARBON NANOTUBES
   GRAPHENE NANORIBBONS
   ELECTRONIC-STRUCTURE
   OPTICAL-TRANSITIONS
   SOLIDS
   BOND
   Aromatic rings
   Conical surfaces
   Finite length
   Fragment molecular orbital methods
   Graphene nanoribbons
   Intrinsic curvature
   Nanoribbons
   Out-of-plane
   Structural stress
Кл.слова (ненормированные):
zigzag nanoribbons -- hexagonal atomic lattices -- fluorine-terminated graphene
Аннотация: The atomic and electronic structure of narrow zigzag nanoribbons with finite length, consisting of graphene terminated by fluorine on one side, hexagonal (h) h-BN, and h-SiC were studied with density functional theory. It is found that the asymmetry of nanoribbon edges causes a uniform curvature of the ribbons due to structural stress in the aromatic ring plane. Narrow graphene nanoribbons terminated with fluorine on one side demonstrate a considerable out-of-plane bend, suggesting that the nanoribbon is a fraction of a conical surface. It is shown that the intrinsic curvature of the narrow nanoribbons destroys the periodicity and results in a systematic cancellation of the dipole moment. The in- and out- of-plane curvature of thin arcs allows their closure in nanorings or cone fragments of giant diameter. Using the fragment molecular orbital method, we optimized the structure of a planar giant arc and a closed ring of h-BN with a diameter of 105 nm.

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Держатели документа:
[Avramov, Pavel V.
Sakai, Seiji
Entani, Shiro
Ohtomo, Manabu
Matsumoto, Yoshihiro
Naramoto, Hiroshi] Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
[Avramov, Pavel V.] LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
[Fedorov, Dmitri G.] Natl Inst Adv Ind Sci & Technol, Nanosyst Res Inst, Tsukuba, Ibaraki 3058568, Japan
[Sorokin, Pavel B.] Technol Inst Superhard & Novel Carbon Mat, Troitsk 142190, Moscow Region, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Fedorov, D. G.; Sorokin, P. B.; Sakai, S.; Entani, S.; Ohtomo, M.; Matsumoto, Y.; Naramoto, H.
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Enhanced electron coherence in atomically thin Nb3SiTe6 / J. Hu [et al.] // Nat. Phys. - 2015. - Vol. 11, Is. 6. - P. 471-476, DOI 10.1038/NPHYS3321. - Cited References:38. - The authors are grateful to J. DiTusa for informative discussions. The work at Tulane is supported by the US National Science Foundation under grant DMR-1205469 and the NSF EPSCoR Cooperative Agreement No. EPS-1003897, with additional support from the Louisiana Board of Regents. P.W.A. and T.J.L. acknowledge the support of the US Department of Energy, Office of Science, Basic Energy Sciences, under Award No. DE-FG02-07ER46420. L.Y.A. and P.B.S. acknowledge the support of the Russian Science Foundation (project #14-12-01217) and are grateful to the Joint Supercomputer Center of the Russian Academy of Sciences and 'Lomonosov' Research Computing Center for the opportunity of using a cluster computer for the quantum-chemical calculations. P.B.S. acknowledges a Grant of the President of the Russian Federation for government support of young PhD scientists MK-6218.2015.2 (project ID 14.Z56.15.6218-MK). Z.I.P. acknowledges the support of the Leading Science School program (No NSh-2886.2014.2). D.N. and H.J. acknowledge support through the US Department of Energy, Office of Science, Basic Energy Sciences award DE-FG02-06ER46337. The work at UNO is supported by the US National Science Foundation under the NSF EPSCoR Cooperative Agreement No. EPS-1003897, with additional support from the Louisiana Board of Regents. . - ISSN 1745. - ISSN 1745-2481. -

РУБ Physics, Multidisciplinary
Рубрики:
PHONON SCATTERING RATES
WEAK-LOCALIZATION
METAL-FILMS
Аннотация: It is now well established that many of the technologically important properties of two-dimensional (2D) materials, such as the extremely high carrier mobility in graphene(1) and the large direct band gaps in MoS2 monolayers(2), arise from quantum confinement. However, the influence of reduced dimensions on electron-phonon (e-ph) coupling and its attendant dephasing effects in such systems has remained unclear. Although phonon confinement(3-7) is expected to produce a suppression of e-ph interactions in 2D systems with rigid boundary conditions(6,7), experimental verification of this has remained elusive(8). Here, we show that the e-ph interaction is, indeed, modified by a phonon dimensionality crossover in layered Nb3SiTe6 atomic crystals. When the thickness of the Nb3SiTe6 crystals is reduced below a few unit cells, we observe an unexpected enhancement of the weak-antilocalization signature in magnetotransport. This finding strongly supports the theoretically predicted suppression of e-ph interactions caused by quantum confinement of phonons.

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Держатели документа:
Tulane Univ, Dept Phys & Engn Phys, New Orleans, LA 70118 USA
Tulane Univ, Coordinated Instrument Facil, New Orleans, LA 70118 USA
Technol Inst Superhard & Novel Carbon Mat, Moscow 142190, Russia
Moscow Inst Phys & Technol, Moscow 141700, Russia
Emanuel Inst Biochem Phys, Moscow 119334, Russia
LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
Natl Univ Sci & Technol MISiS, Moscow 119049, Russia
Louisiana State Univ, Dept Phys & Astron, Baton Rouge, LA 70803 USA
Univ New Orleans, Adv Mat Res Inst, New Orleans, LA 70148 USA
Univ New Orleans, Dept Phys, New Orleans, LA 70148 USA
Rice Univ, Dept Phys & Astron, Houston, TX 77005 USA

Доп.точки доступа:
Hu, J.; Liu, X.; Yue, C. L.; Liu, J. Y.; Zhu, H. W.; He, J. B.; Wei, J.; Mao, Z. Q.; Antipina, L. Yu.; Popov, Z. I.; Попов, Захар Иванович; Sorokin, P.B.; Liu, T.J.; Adams, P.W.; Radmanesh, S. M. A.; Spinu, L.; Ji, H.; Natelson, D.; US National Science Foundation [DMR-1205469]; NSF EPSCoR Cooperative Agreement [EPS-1003897]; Louisiana Board of Regents; US Department of Energy, Office of Science, Basic Energy Sciences [DE-FG02-07ER46420]; Russian Science Foundation [14-12-01217]; Russian Federation [MK-6218.2015.2, 14.Z56.15.6218-MK]; Leading Science School program [NSh-2886.2014.2]; US Department of Energy, Office of Science, Basic Energy Sciences award [DE-FG02-06ER46337]; US National Science Foundation under the NSF EPSCoR Cooperative Agreement [EPS-1003897]
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Chernozatonskii, L. A.
Electronic superlattices and waveguides based on graphene: structures, properties and applications / L. A. Chernozatonskii, P. B. Sorokin // Phys. Status Solidi BVol. 245, Is. 10. - P. 2086-2089, DOI 10.1002/pssb.200879578. - Cited References: 21. - We are grateful to the Joint Supercomputer Center of the Russian Academy of Sciences for the possibility of using a cluster computer for quantum-chemical calculations, to I.V. Stankevich, L. Biro and J. Bruning for fruitful discussions. The geometry of all presented structures was visualized by ChemCraft software (http://www.chemcraftprog.com). This work was supported by the Russian Foundation for Basic Research (project no. 08-02-01096). . - ISSN 0370-1972

РУБ Physics, Condensed Matter
Рубрики:
PSEUDOPOTENTIALS
GAS
Аннотация: The new class of quasi-2D superlattices based on graphene with periodically adsorbed hydrogen pairs was proposed. The ab initio DFT method was used for optimization of the atomic geometry and electronic structure of propose structures. It was found that the superlattices band gap decreases nonmonotonically with distance between hydrogen pairs. Based on these results we hope that the graphene superlattices can be promising candidates for various nanotechnological applications especially as elements in nanoelectronic devices. (C) 2008 WILEY-VCH Verlag GmBH & Co. KGaA, Weinheim

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Держатели документа:
[Chernozatonskii, Leonid A.
Sorokin, Pavel B.] Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia
[Sorokin, Pavel B.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Sorokin, Pavel B.] Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН
Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, 4 Kosigina st., Moscow 119334, Russian Federation
Siberian Federal University, 79 Svobodny av., Krasnoyarsk 660041, Russian Federation
Kirensky Institute of Physics, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660036, Russian Federation

Доп.точки доступа:
Sorokin, P. B.; Сорокин, Павел Б.
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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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[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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Fedorov, A. S.
Ab initio study of hydrogen chemical adsorption on platinum surface/carbon nanotube join system / A. S. Fedorov, P. B. Sorokin, A. A. Kuzubov // Phys. Status Solidi B. - 2008. - Vol. 245, Is. 8. - P. 1546-1551, DOI 10.1002/pssb.200844155. - Cited References: 31 . - ISSN 0370-1972

РУБ Physics, Condensed Matter
Рубрики:
WALLED CARBON NANOTUBES
   MOLECULAR-DYNAMICS
   ROOM-TEMPERATURE
   STORAGE
   ENERGY
   THERMODYNAMICS
   GRAPHITE
   DENSITY
   POINTS
Аннотация: The process of hydrogen chemical adsorption on platinum cluster/single wall carbon nanotube (CNT) join surfaces is modelled at various temperatures and pressures. For that, the adsorption energy of hydrogen atoms on surfaces of both platinum (111) plate and CNT (5,5) or (8,8) types is calculated by density functional theory with the PBE approximation. At various temperatures the hydrogen atom hopping rate on both platinum and CNT surfaces is calculated by the transition state theory. Furthermore the hydrogen hopping rate from the platinum surface to the attached nanotube is obtained by calculation of the total energy profile. It is proved that hydrogen atoms can migrate easily at the platinum surface at all temperatures, but at the CNT surface they can migrate beginning at 400-500 K. By calculation of chemical potentials of hydrogen in gas or on CNT or platinum cluster surfaces the equilibrium density of adsorbed hydrogen was calculated at different temperatures and pressures. It is established that for all temperatures in the range 300-900 K and for all pressures less than 500 bar, the hydrogen is dissociated and chemically adsorbed on the platinum surface very effectively, but surface site occupation by hydrogen on attached CNT surface is rather small. But if CNT vacancies are present in the tube structure and the temperature is lower then 450 K, hydrogen atoms can be adsorbed effectively enough on these vacancies. (C) 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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Держатели документа:
[Fedorov, Alexander S.
Sorokin, Pavel B.
Kuzubov, Alexander A.] LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Fedorov, Alexander S.] Moscow Railroad Transport Engn Inst, Krasnoyarsk 660028, Russia
[Sorokin, Pavel B.
Kuzubov, Alexander A.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
ИФ СО РАН
Kirensky Institute of Physics, Akademgorodok, 660036 Krasnoyarsk, Russian Federation
Railroad Transport Institute, 660028 Krasnoyarsk, Russian Federation
Siberian Federal University, 79 Svobodniy av, 660041 Krasnoyarsk, Russian Federation

Доп.точки доступа:
Sorokin, P. B.; Kuzubov, A. A.; Кузубов, Александр Александрович; Федоров, Александр Семенович
}
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Chernozatonskii, L. A.
New boron barrelenes and tubulenes / L. A. Chernozatonskii, P. B. Sorokin, B. I. Yakobson // JETP Letters. - 2008. - Vol. 87, Is. 9. - P. 489-493, DOI 10.1134/S0021364008090087. - Cited References: 21 . - ISSN 0021-3640

РУБ Physics, Multidisciplinary
Рубрики:
MOLECULAR-DYNAMICS
   NANOTUBES
   TRANSITION
   SIMULATION
Аннотация: The structure of a new class of boron nanostructures-barrelenes and tubulenes-based on a boron atomic lattice constructed by the alternating B-atomic polygons with central atoms and without them has been proposed and their properties have been described. Ab initio density functional calculations have been performed for the energy and electronic structure of the fullerene-barrelene-nanotube series based on the lowest energy fullerene B-80. It has been shown that the energy and band gap of a barrelene are lower than the respective quantities of the corresponding fullerene and tend to the respective values for nanotubes in the infinite limit. It has been shown that there are isomers of nanotubes of the same type that are significantly different in symmetry and electronic properties: a semiconductor (C-5v symmetry) and a metal (D-5h symmetry).

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Держатели документа:
[Chernozatonskii, L. A.
Sorokin, P. B.] Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia
[Sorokin, P. B.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Sorokin, P. B.] Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660049, Russia
[Yakobson, B. I.] Rice Univ, Dept Mech Engn & Mat Sci, Houston, TX 77251 USA
[Yakobson, B. I.] Rice Univ, Dept Chem, Houston, TX 77251 USA
ИФ СО РАН
Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow 119334, Russian Federation
Siberian Federal University, Krasnoyarsk 660041, Russian Federation
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660049, Russian Federation
Department of Mechanical Engineering and Material Science, Rice University, Houston, TX 77251, United States

Доп.точки доступа:
Sorokin, P. B.; Yakobson, B. I.
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Density functional study of 110 -oriented thin silicon nanowires / P. B. Sorokin [et al.] // Phys. Rev. B. - 2008. - Vol. 77, Is. 23. - Ст. 235417, DOI 10.1103/PhysRevB.77.235417. - Cited References: 38 . - ISSN 1098-0121

РУБ Physics, Condensed Matter
Рубрики:
ELECTRONIC-PROPERTIES
   MOLECULAR-DYNAMICS
   BUILDING-BLOCKS
   QUANTUM WIRES
   GROWTH
Аннотация: The electronic band structure and energetic stability of two types of 110 oriented silicon nanowires terminated by hydrogen atoms are studied using the density functional theory. The nanowires truncated from the bulk silicon with [100] and [111] facets and the pentagonal star-shaped nanowires with [111] facets have the lowest cohesive energies, whereas the hexagonal star-shaped ones are the highest in energy. The star-shaped nanowires have the lowest band gaps with direct and indirect transitions for pentagonal and hexagonal types, respectively. Based on the theoretical results, an interpretation of existing experimental data has been provided.

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Держатели документа:
[Sorokin, Pavel B.
Kvashnin, Alexander G.
Kvashnin, Dmitry G.
Ovchinnikov, Sergey G.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Sorokin, Pavel B.
Ovchinnikov, Sergey G.
Fedorov, Alexander S.] Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
[Sorokin, Pavel B.] Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia
[Avramov, Pavel V.] Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan
ИФ СО РАН
Siberian Federal University, 79 Svobodny Avenue, Krasnoyarsk 660041, Russian Federation
Kirensky Institute of Physics, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660036, Russian Federation
Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, 4 Kosigina Street, Moscow 119334, Russian Federation
Fukui Institute for Fundamental Chemistry, Kyoto University, 34-3 Takano Nishihiraki, Sakyo, Kyoto 606-8103, Japan

Доп.точки доступа:
Sorokin, P. B.; Сорокин, Павел Б.; Avramov, P. V.; Аврамов, Павел Вениаминович; Kvashnin, A. G.; Квашнин А. Г.; Kvashnin, D. G.; Квашнин, Дмитрий Геннадиевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; 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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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.

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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