The Effect of Vanadium-Carbon Monolayer on the Adsorption of Tungsten and Carbon Atoms on Tungsten-Carbide (0001) Surface

摘要

We report a first-principles calculations to study the effect of a vanadium-carbon (VC) monolayer on the adsorption process of tungsten (W) and carbon (C) atoms onto tungsten-carbide (WC) (0001) surface. The essential configuration for the study is a supercell of hexagonal WC with a (0001) surface. When adding the VC monolayer, we employed the lowest energy configuration by examining various configurations. The total energy of the system is computed as a function of the W or C adatoms' height from the surface.