Ab initio study of hydrogen adsorption on the Si(111)-(7 x 7) surface.

Abstract

First-principles total-energy pseudopotential calculations are performed to investigate the adsorption interaction of a H atom with dangling bonds on the Si(111)-(7\ifmmode\times\else\texttimes\fi{}7) surface. The binding energies for adsorption of H at the adatom, rest atom, and corner hole sites are calculated to be 2.9, 3.2, and 3.5 eV, respectively. Spectral analysis of the electronic states shows that nonlocal changes of chemical reactivity are induced by charge transfer upon H adsorption. It is found that H adsorption on the adatoms or rest atoms induces a charge transfer onto the Si-H bond and a shift in energy of the remaining dangling-bond states. Adsorption on the corner hole, however, does not involve any charge transfer. The relationship between charge transfer and binding energies is discussed.