THEORETICAL STUDY OF ADSORPTION ON A SiO₂ SURFACE

Abstract

Preliminary calculations of adsorption on a SiO₂ surface are presented. An open shell version of the MINDO/3 molecular orbital method is applied to a two-dimensionally periodic slab of α-quartz covered by a monolayer of hydrogens on one side. The atomic geometries and adsorption energies of a CO molecule are given for two possible molecular adsorptions.