Spin States of 2D Nanocomposites of Ni and V Nanoclusters on Hexagonal h-BN, BC3 and Graphene


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 comparisonПоказать полностьюthe 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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Выпуск журнала: Vol. 31, Is. 10

Номера страниц: 979-985

ISSN журнала: 10050302

Место издания: SHENYANG



  • Avramov P. (Kyungpook Natl Univ, Taegu 702701, South Korea)
  • Kuzubov A.A. (Siberian Fed Univ, Krasnoyarsk 660041, Russia; SB RAS, LV Kirensky Phys Inst, Krasnoyarsk 660036, Academgorodok, Russia)
  • Sakai S. (Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan)
  • Entani S. (Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan)
  • Naramoto H. (Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan)
  • Eliseeva N. (Siberian Fed Univ, Krasnoyarsk 660041, Russia)