Chemisorbed Intermediates on Metal and Semiconductor Surfaces

Abstract

Using ab initio generalized valence bond (GVB) and configuration interaction (CI) methods with clusters of atoms to represent the surface, we have examined chemisorbed intermediates on various metal surfaces (Ni, Ag) and semiconductor surfaces (Si). The focus for the metal clusters is upon the energetics of chemisorption and the results are used to examine mechanisms of catalytic reactions (Fischer-Tropsch, epoxidation). For semiconductor surfaces, the focus is upon reconstruction of the clean surface and rereconstruction upon chemisorption of F, H, O, and other intermediates. The classical dynamics of interaction of various atoms and molecules on the Si surfaces will be reported.