Theory of Metal Surfaces: Charge Density and Surface Energy

Abstract

The first part of this paper deals with the jellium model of a metal surface. The theory of the inhomogeneous electron gas, with local exchange and correlation energies, is used. Self-consistent electron density distributions are obtained. The surface energy is found to be negative for high densities (${\mathcal{r}}_{s}\ensuremath{\le}2.5$). In the second part, two corrections to the surface energy are calculated which arise when the positive background model is replaced by a pseudopotential model of the ions. One correction is a cleavage energy of a classical neutralized lattice, the other an interaction energy of the pseudopotentials with the electrons. Both of these corrections are essential at higher densities (${\mathcal{r}}_{s}\ensuremath{\le}4$). The resulting surface energy is in semiquantitative agreement with surface-tension measurements for eight simple metals (Li, Na, K, Rb, Cs, Mg, Zn, Al), typical errors being about 25%. For Pb there is a serious disagreement.