Тип публикации: статья из журнала
Год издания: 2015
Идентификатор DOI: 10.1016/j.jmst.2015.08.008
Ключевые слова: Electronic structure, Metal nanostructure, Nanocomposites, Graphene, h-BN, BC3, Spin states, Binding energy, Boron nitride, Density functional theory, Lattice theory, Magnetic moments, Nanoclusters, Nickel, Potential energy, Spin dynamics, Clusterization, Energetic stability, Nickel and vanadiums, Perdew-burke-ernzerhof, Spin state, Structure and properties
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.
Журнал: JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
Выпуск журнала: Vol. 31, Is. 10
Номера страниц: 979-985
ISSN журнала: 10050302
Место издания: SHENYANG
Издатель: JOURNAL MATER SCI TECHNOL
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