We present an ab initio full-potential linear muffin-tin orbital study of the electronic structure of a palladium deposit on the MgO(100) surface. By considering three model epitaxial deposits — a bilayer, a monolayer, and one-fourth of a monolayer — we have accessed the characteristics of the evolution of the interfacial bonding as a function of the amount of the deposited metal. We find that the adsorption is the strongest for isolated palladium atoms, and that its strength decreases with growing metal coverage. We relate this calculated tendency to changes of the chemical bonding between the deposited palladium and the surface anions.

• Received 15 December 1997

DOI:https://doi.org/10.1103/PhysRevB.58.1189