Atomistic study of metal clusters supported on oxide surface

Metal clusters on oxide surface are a widely studied topic in surface science and technology. In this work, we use the ab initio based pair potentials to study the shape evolution of these clusters with their width from 3 Å to 90 Å. The clusters have a basic polyhedron shape covered by (0 0 1) and (1 1 1) faces, with four undetermined parameters. The main purpose of this work is to determine the structure parameters numerically. Here, we use a combination of energy minimization calculation, least square method and Lagrange multiplier method, and go through a series of metals including Ag, Al, Au, Pd and Rh. As a result, we find that these clusters have a truncated octahedron structure on MgO(0 0 1) surface, with a square contact face for Ag, Al and Au, and an octagon one for Pd and Rh. Also, we see that misfit dislocation appears when the cluster becomes large, first at the edge, then inside the contact area.