POTENTIAL-ENERGY FUNCTIONS FOR PLATINUM AND PALLADIUM SOLIDS AND THEIR APPLICATION TO SURFACES

An empirical potential energy function, comprising two- and three-body terms, has been derived for platinum and palladium, by fitting parame ters to the phonon dispersion curves, elastic constants, lattice energ y and lattice distance of the that face-centred-cubic (fcc) solid. and the vacancy formation energy. These potentials reproduce the fcc stru ctural data and the experimental energies and relaxation of the (111), (110) and (100) surfaces of fcc Pt and Pd, to a high degree of accura cy, and correctly predicts the relaxation, pairing and buckling of the 1 x 2 reconstruction of the (110) Pt surface. (C) 1998 Elsevier Scien ce B.V.