ADSORPTION OF H2O ON DOUBLE-LAYER STEPPED SI(111) SURFACE

We have investigated possible water adsorption forms on stepped Si(111 ) surface. Calculations have been performed by using the empirical tig ht-binding method. Two types of adsorption model of water on single la yer stepped Si(111) surface have been considered; one of them is the d issociative type (H, OH) and the other is the molecular type (H2O). Th e total electronic energy and TDOS calculations lead to a dissociative type of adsorption of water on stepped Si(111) surface excluding the molecular type. (C) 1997 Elsevier Science B.V.