Chlorine chemisorption on Si(111), Ge(111), and GaAs(110) surfaces

Abstract

In the present work the cluster model and the charge self-consistent extended Hückel method are used to determine the configurations of Cl chemisorption of the Si(111), Ge(111), and GaAs(110) surfaces. According to the calculation, the Cl adatom sits on the top of the silicon surface in a covalent site, which agrees quite well with the photoemission experiments, while on the germanium surface the Cl might sit on both the top site and the interstitial threefold site. Concerning the chemisorption on the GaAs(110) surface, the calculation shows that the Cl adatom adsorbs on the relaxed GaAs(110) surface and is bonded with the surface As atom. The density of states calculated from this configuration seems to agree well with the existing experimental results.