The surface reconstructions of various faces of gold and platinum were investigated theoretically using various embedded-atom potentials. The potentials included conventional models, and a sequence of models where the shape of the embedding function was varied for electron densities typical of the surface. It was found that, whereas all of the models predicted almost equivalent bulk properties, only potentials with a sufficient curvature in the embedding function predicted the experimentally observed buckled quasi-hexagonal reconstruction for the (100) faces. The models which predicted this reconstruction also gave surface energies in close agreement with experiment; unlike most conventional models. Almost all of the embedded-atom potentials considered predicted the observed missing-row structure for the (110) faces, and some explained the observed missing-row structure for the (311) face of platinum. The best combination of Au and Pt potentials was taken and the structure of a Pt(100) substrate in the presence of Au adatoms was calculated. In good agreement with experiment, the quasi-hexagonal reconstruction was lost for coverages greater than 0.4ML.

Surface Reconstruction of Platinum and Gold and the Embedded-Atom Model. M.I.Haftel: Physical Review B, 1993, 48, 2611-22