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

doi:10.1016/j.jmst.2015.08.008

Abstract

Abstract: 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 η⁶ to η² and η¹. The h-BN- and BC₃-based nanocomposites were characterized by high (up to 18µ 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/η² and η⁶/η⁶ types of dimers on graphene were low (10.9-28.9kJ/mol) with high reverse barriers for η⁶/η⁶ dimers, which favored dynamically equilibrated Ni clusterization on graphene.

Key words: Electronic structure, Metal nanostructure, Nanocomposites, Graphene, h-BN, BC3, Spin states

P. Avramov, A.A. Kuzubov, S. Sakai, S. Entani, H. Naramoto, N. Eliseeva. Spin States of 2D Nanocomposites of Ni and V Nanoclusters on Hexagonal h-BN, BC₃ and Graphene[J]. J. Mater. Sci. Technol., 2015, 31(10): 979-985.

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

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