First principle simulation of the Co layers behavior on a surface of hexagonal tungsten carbide

First principle calculations were performed for studying the structure, binding and separation energy of cobalt layers on the surfaces of hexagonal tungsten carbide WC – (0001), (10 1 0) and (1 2 10). It has been shown that Co layers with atom positions above the WC surface in accordance with the geometry of hexagonal lattice are preferable energetically. The binding and separation energies behavior at the transition from one- to two monolayer cobalt coverage depends strongly on the surface type. Comparison with the results of investigation of Co layers on the face centered cubic WC surface is also presented.