Self-Consistent Calculation of Molecular Chemisorption on Metals

Abstract

As a first step towards an understanding of the reactivity of metals and their ability to break chemical bonds we have performed self-consistent calculations on a model with H2 standing upright on a jellium surface. Data for the adsorbate-induced electron structure and potential-energy curves with substrate parameters characteristic for Al, Mg and Na are presented. We extract concepts and trends that should be useful for other molecule-metal systems as well, e.g.,