Density functional theory studies of the adsorption of hydrogen sulfide on aluminum doped silicane.

First principles total energy calculations have been performed to study the hydrogen sulfide (H2S) adsorption on silicane, an unusual one monolayer of Si(111) surface hydrogenated on both sides. The H2S adsorption may take place in dissociative or non-dissociative forms. Silicane has been considered as: (A) non-doped with a hydrogen vacancy, and doped in two main configurations; (B) with an aluminum replacing a hydrogen atom and (C-n; n = 1, 2, 3) with an aluminum replacing a silicon atom at a lattice site.