Electronic properties of the liquid metal surface: Effect of ion profile

Abstract

Self-consistent calculations are carried out for conduction electron wave functions and densities for Hg in the presence of a background of ion cores. From the ionic and electronic profiles we calculate surface potentials and work functions. A variety of ion core profiles are used. Electron densities and surface potentials are quite insensitive to the widths of the monotonic profiles used, except when they exceed several Bohr radii. In this case, however, the work function, which is lower than experiment by about a volt for a step-function profile, begins to decrease further. With one type of oscillatory profile, surface potentials change little, but with an ion profile resembling that suggested by D’Evelyn and Rice, a substantial increase in work function results and produces good agreement of calculated work function with experiment.