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1.
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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2.
Ab initio LC-DFT
study of graphene, multilayer graphenes and graphite / P. V. Avramov [et al.]> // Chem. Phys. Lett. - 2011. -
Vol. 508
,
Is. 1-3
. - P. 86-89,
DOI
10.1016/j.cplett.2011.04.016. - Cited References: 32. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration. . - ISSN 0009-2614
РУБ
Chemistry, Physical + Physics, Atomic, Molecular & Chemical
Рубрики:
DENSITY
NANORIBBONS
PERFORMANCE
FUNCTIONALS
FULLERENE
COBALT
FILMS
Аннотация:
Atomic structure of graphene, bi-, tri-, tetralayer graphenes and graphite as well was studied using ab initio HSE, LDA and PBE DFT approaches in periodic boundary conditions. Based on comparison of theoretical results with experimental data the performance of the methods was estimated. It was found that long-range corrected HSE potential is the most reliable DFT approximation to reproduce the atomic structure of weakly bound multilayer graphenes and graphite as well. (C) 2011 Elsevier B. V. All rights reserved.
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Держатели документа:
[Avramov, Pavel V.
Sakai, Seiji
Entani, Shiro
Matsumoto, Yoshihiro
Naramoto, Hiroshi] Japan Atom Energy Agcy, Adv Sci Res Ctr, Naka, Ibaraki 3191195, Japan
[Avramov, Pavel V.] LV Kirenskii Inst Phys, SB RAS, Krasnoyarsk 660036, Russia
[Avramov, Pavel V.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Sakai, S.; Entani, S.; Matsumoto, Y.; Naramoto, Hiroshi
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