Adsorption and diffusion of Co on the Si(001) surface

Abstract

First-principles methods are employed to investigate the adsorption and diffusion of Co on Si(001). After determining the surface and subsurface binding sites, the nudged elastic band calculations are performed to explore the surface diffusion and the inward diffusion from the surface into the subsurface for Co on Si(001). It is found that Co atoms diffuse quickly to the subsurface from the surface, while the surface diffusion is slower. At low coverage, our calculations predict that Co atoms will be mainly found underneath the surface Si layer, which is in agreement with experimental results. The diffusion coefficients for Co diffusion into the subsurface are also calculated and compared with experimental results. © 2006 The American Physical Society.