CRYSTAL FACE SPECIFICITY OF ELECTRONIC AND ELECTROCHEMICAL PROPERTIESOF A NEUTRAL INTERFACE - ANALYSIS USING DENSITY-FUNCTIONAL THEORY ANDTHE BETHE APPROXIMATION

A modified Jellium model, which includes the lattice effects in the fo rm of Ashcroft pseudopotential, is analyzed using Smith's one-paramete r family of trial function for electron-density profile, and work func tions are calculated for various single crystals at the metal/vacuum i nterface. Face-dependent potential of zero charge (PZC) values for fiv e sp metals are obtained by coupling the monolayer model of solvent di poles with the modified Jellium model for the metal. The solvent molec ules at the metal/solution interface are assigned two orientational st ates, and the dipolar interactions are treated using the Bethe approxi mation. A method of obtaining the work function, PZC, and surface pote ntial for polycrystalline samples by suitably averaging over the singl e-crystal planes is outlined.