Physics of surface carbon ceramics by laser nanostructuring with 5d-metal componentry

Abstract

Using density functional theory, we have carried out an ab initio simulation of 5d-metal adsorption on the polar (111) titanium carbide surface terminated by Ti. We have carried out a systemic study of the local atomic reconstructions of the W/TiCx(111), and their electronic and thermodynamic properties. The bond length and the adsorption energy have been found for different reconstructions of the surface atomic structure in W/TiCx(111) systems.