SCF CALCULATIONS OF THE INTERACTIONS OF ALKALI AND HALIDE-IONS WITH THE MERCURY SURFACE

From extensive ab initio calculations on the interactions between merc ury clusters and alkali and halide ions we have derived analytical pai r-potential functions for the interaction between the ion and an exten ded mercury (111) surface. A novel correction scheme is proposed in or der to reduce the shortcomings of the cluster model. A preferred adsor ption above the twofold bridge site was found for Li+ and Na+ and abov e the threefold hollow site for all other ions. The ab initio results have been fitted to analytical functions that can be used in computer simulations.