Abstract: Chemisorption on a model bcc metal

Abstract

The system considered here is that of a single atom with one energy level chemisorbed on the (001) surface of a model bcc metal. We present the change in the density of electronic states Δn (E) due to chemisorption for two cases: one when the adatom is bound to a single substrate atom in the ’’on‐site’’ configuration and the other when it is bound to four substrate atoms in the ’’centered fourfold site.’’ In principle, this change in the density of states Δn can be related to the results of photoemission measurements.1There are four reasons for this study: (1) By comparing with previous results2 of chemisorption on the (001) surface of a model simple‐cubic metal, we can determine the sensitivity of Δn (E) to the substrate crystal structure. (2) We can investigate the sensitivity of Δn (E) to the binding site configuration. (3) The same model of the substrate can be easily extended to that of a two‐band crystal with the CsCl structure.3 Therefore the results of this work will serve as a basis for compariso...