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

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