Рубрики:
BORON-NITRIDE
FILMS
Кл.слова (ненормированные):
Electronic structure -- Metal nanostructure -- Nanocomposites -- Graphene -- h-BN -- BC3 -- Spin states
BORON-NITRIDE
FILMS
Кл.слова (ненормированные):
Electronic structure -- Metal nanostructure -- Nanocomposites -- Graphene -- h-BN -- BC3 -- Spin states
Аннотация: Atomic and electronic structures of adsorbed nickel and vanadium atoms and nanoclusters (Ni-n and V-n, n = 1-10) on hexagonal h-BN and BC3 lattices were studied using DFT PBE/PBC/PW (Perdew-Burke-Ernzerhof potential of density functional theory/periodic boundary conditions/plane wave basis set) technique. For the sake of comparison the structure and properties of the same nanoclusters deposited on pristine graphene were calculated as well. It was found that for all types of supports an increase of n from 1 to 10 leaded to decrease of coordination types from eta(6) to eta(2) and eta(1). The h-BN- and BC3-based nanocomposites were characterized by high (up to 18 mu for Ni10/BC3) magnetic moments of the nanoclusters and featured by positive binding energies. The graphene-based nanocomposites revealed energetic stability and, in general, lower magnetic moments per unit cell. The direct potential energy barriers for migration of Ni eta(2)/eta(2) and eta(6)/eta(6) types of dimers on graphene were low (10.9-28.9 kJ/mol) with high reverse barriers for eta(6)/eta(6) dimers, which favored dynamically equilibrated Ni clusterization on graphene. Copyright (C) 2015, The editorial office of Journal of Materials Science & Technology. Published by Elsevier Limited. All rights reserved.
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Держатели документа:
Kyungpook Natl Univ, Taegu 702701, South Korea.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
SB RAS, LV Kirensky Phys Inst, Krasnoyarsk 660036, Academgorodok, Russia.
Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan.
Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Kuzubov, A. A.; Кузубов, Александр Александрович; Sakai, S.; Entani, S.; Naramoto, H.; Eliseeva, N. S.; Елисеева, Наталья Сергеевна; Russian Scientific Foundation [14-13-00139]