Abstract
An empirical potential energy function, comprising two- and three-body terms, has been derived for platinum and palladium, by fitting parameters to the phonon dispersion curves, elastic constants, lattice energy and lattice distance of the face-centred-cubic (fcc) solid, and the vacancy formation energy. These potentials reproduce the fcc structural data and the experimetal energies and relaxation of the (111), (110) and (100) surfaces of fcc Pt and Pd, to a high degree of accuracy, and correctly predicts the relaxation, pairing and buckling of the 1 × 2 reconstruction of the (110) Pt surface.
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