Adsorption of Si on Ag(0 0 1) from ab initio study

Abstract

We have systematically investigated the adsorption of Si on the Ag(0 0 1) surface employing density-functional theory. Various adsorption geometries have been considered for Si coverages up to 2.0 monolayers. Our results show that the behaviors of Si at the early stages of growth on the Ag(0 0 1) surface are governed by a competition between the Si–Si and Si–Ag interactions. From the calculated results, we presented alternative models for the observed 3 × 3 and 4 × 7 structures. Our results provide a reasonable explanation for the experimental findings in a previous work.