Au8 cluster adsorption on Si(100):2 × 1 asymmetric surface studied by a first principles calculation

In this work, we investigate the adsorption of Au8 cluster onto H-terminated Si(100):2 × 1 asymmetric surface by density functional theory within local density and generalized gradient approximations. We study the site-dependent shape of Au8 cluster, adsorption energies, band structures and the corresponding charge distribution. We show that the electronic properties of the cluster and substrate complex change with the location of the cluster on the surface.