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, BC3, Electronic structure, Graphene, H-BN, Metal nanostructure, Nanocomposites, Spin states, Binding energy, Boron nitride, Density functional theory, Electronic structure, Lattice theory, Magnetic moments, Nanoclusters, Nanocomposites, Nickel, Potential energy, Spin dynamics, Clusterization, Energetic stability, h-BN, Metal nanostructure, Nickel and vanadiums, Perdew-burke-ernzerhof, Spin state, Structure and properties, Graphene

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.

Ссылки на полный текст

Издание

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

Авторы

  • 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)

Вхождение в базы данных

Информация о публикациях загружается с сайта службы поддержки публикационной активности СФУ. Сообщите, если заметили неточности.

Вы можете отметить интересные фрагменты текста, которые будут доступны по уникальной ссылке в адресной строке браузера.