DENSITY-FUNCTIONAL STUDIES OF METAL-SURFACES AND METAL ADSORBATE SYSTEMS

A historically organized review is given of theoretical work done by the author and co-workers on metal surfaces, metal-adatom systems and scanning tunneling microscopy. The calculations described are all based on the density-functional formalism for the inhomogeneous electron gas. Studies of the electron density distribution, work function and surface energy calculated using the uniform-background (jellium) model of a metal surface are described. The ground-state properties of an atom adsorbed on such a surface are analyzed, and the extension to a study of core holes in these adatoms is presented. Based on the adsorption studies, a theoretical account is given of a variety of results obtained in scanning tunneling microscopy.