Spin States of 2D Nanocomposites of Ni and V Nanoclusters on Hexagonal h-BN, BC3 and Graphene
来源期刊：JOURNAL OF MATERIALS SCIENCE TECHNOLOG2015年第10期
论文作者：P.Avramov A.A.Kuzubov S.Sakai S.Entani H.Naramoto N.Eliseeva
文章页码：979 - 985
摘 要：Atomic and electronic structures of adsorbed nickel and vanadium atoms and nanoclusters（Nin and Vn,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 η6to η2and η1. The h-BN- and BC3-based nanocomposites were characterized by high（up to 18 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 η2/η2and η6/η6types of dimers on graphene were low（10.9–28.9 kJ /mol） with high reverse barriers for η6/η6dimers, which favored dynamically equilibrated Ni clusterization on graphene.
P.Avramov1，A.A.Kuzubov2,3，S.Sakai4，S.Entani4，H.Naramoto4，N.Eliseeva2
1. Kyungpook National University2. Siberian Federal University3. L.V.Kirensky Institute of Physics SB RAS4. Advanced Science Research Center,Japan Atomic Energy Agency
摘 要：Atomic and electronic structures of adsorbed nickel and vanadium atoms and nanoclusters（Nin and Vn,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 η6to η2and η1. The h-BN- and BC3-based nanocomposites were characterized by high（up to 18 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 η2/η2and η6/η6types of dimers on graphene were low（10.9–28.9 kJ /mol） with high reverse barriers for η6/η6dimers, which favored dynamically equilibrated Ni clusterization on graphene.
关键词：
