Abstract
We study the adsorption structures of Mg and Ba adsorbed on Si(001) surface, respectively, with the first principles calculation based on the density functional theory and the pseudo potential method. We use repeated slab models with a 2×2 unit cell and seven Si layers. In particular, we focus on atomic structure, the adsorption energy and the geometrical information of the adsorbed alkali earth metal atoms and the Si dimers on this surface. It has been found that the most stable adsorption site of the Mg/Si(001) surface is the T4 site and that of the Ba/Si(001) surface is the T3 site. The estimated interaction between the adsorbed Ba is repulsive.
