Surface Reconstruction of Platinum and Gold and the Embedded Atom Model

Abstract

We investigate the surface reconstructions of various faces of gold and platinum theoretically with a number of embedded atom potentials. We find that whereas all potentials examined predict equivalent bulk properties, only those with a relatively steep embedding function at surface electron densities predict the experimentally observed buckled quasihexagonal reconstruction for the (100) faces and surface energies in close agreement with experiment. Almost all embedded atom potentials considered predict the observed 2×1 missing row structure for the (110) faces, and some the observed missing row structure for the (311) face of platinum.