Investigation based on first-principles band calculation of stable metal adsorption sites on SiC (0001) surface

Abstract

In the present study, we investigate how the structure of the SiC (0001) surface changes due to the adsorption of metal atoms (Ni, Pt, Pd, Cu), and the stable adsorption site of metal atoms on the (0001) surface. When the first-principles band calculation is performed for the three types of slab models (type-I, type-II, and type-III), it is estimated that type-I is the most energetically stable. Further, it is clear that Pt forms the most stable adsorption on the surface of SiC (0001) among the four kinds of metal atoms.