Core holes in chemisorbed atoms

Abstract

The self-consistent atom-jellium model developed previously for the study of atomic chemisorption on simple metals is used here to study extra-atomic shifts in core-electron binding energies. Within a single internally consistent model, we calculate both the relaxation shift and chemical shifts due to charge transfer, atomic compression, the surface dipole layer, and metal-adatom bonding. We also study in detail the accuracy of purely atomic and purely metallic approximations to relaxation in the combined metal-adatom system.