Atomic chemisorption on simple metals: Chemical trends and core-hole relaxation effects

We have obtained essentially exact numerical solutions for a simple model of atomic chemisorption on simple metals. The approximations constituting the model are the semi-infinite jellium simulation of the metal substrate and the self-consistent local density theory of exchange and correlation. The solutions provide a detailed picture of the electronic charge making up the chemisorption bond. The variation of this picture with the valence of the adatom exhibits in a direct and microscopic way the roles of electronegativity, charge transfer, and covalency. Predicted bond energies, bond lengths, and dipole moments are consistent with measurements and independent theoretical considerations. © 1977.