First-principles calculations study of the configurations, structural, electronic and magnetic properties of graphene and h-BN monolayers and bilayers adsorbed on Co(0001) surface

Abstract

We carried out first-principles calculations study of the configurations, structural, electronic and magnetic properties of a graphene (h-BN) monolayer and bilayer adsorbed on Co(0001) surface. Binding energies, distances of the carbon C, boron B, or nitrogen N atoms from the Co surface and optimized lattice parameter for all configurations are reported. Induced magnetic moments on C, B and N atoms are determined as well as the magnetic moments carried by the cobalt Co surface atoms in presence of graphene or h-BN. Our results are discussed by means of hybridization of graphene (h-BN) and cobalt orbitals and charge transfer at the graphene (h-BN)/Co interface based on band structure and density of states calculations. Comparison between monolayers and bilayers systems highlighted the preponderant role of the first layer in contact with cobalt for the bilayers cases.