Effects of N adsorption on the structural and electronic properties of SrTiO_3(001) surface

摘要

The atomic configurations, bonding characteristics, and electronic structures of the N-adsorbed (directly and substitutionally) SrTiO_3(001) surface are studied by using first-principles method based on the density functional theory. From the analysis of the energetics and density of states, it is found that the stability of the directly adsorbed N depends on the relative position of N atom to the surface. To better understand the effects of the substitutionally adsorbed N on the surface, as an example, the behavior of Au atoms adsorbed on the N-substituted surface is discussed in detail. There is clearly a synergy effect between the substitution of N for O_s(I) and the adsorption of Au atoms on the SrTiO_3 (001) surface.