Theoretical studies of structural and energetic properties of metal clusters on surfaces

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Theoretical studies of individual transition-metal clusters, NiN und CuN, with N up to 150, that are interaction with a Ni, Cu or Au surface, are to be performed using the Embedded atom method. For clusters, for which we in an earlier study have determined the structures using a largely unbiased approach, impact processes are to be examined. The number of atoms in the clusters, the impact place and direction, the kinetic energy of the cluster, and the surface of the substrate shall be varied. In order to make these studies possible, first the employed method shall be extended to include also dynamical processes and temperature effects. Furthermore, the structures of clusters, which grow directly on the surface, shall be optimized using the same unbiased approach. Our studies will give information on structural and energetic differences/similarities between isolated clusters and clusters, which are either deposited or directly grown on a surface. As a by-product, it is hoped that the particularly high stability of Cu clusters on Au surfaces shall be explained. Finally, the electronic properties of the optimized clusters shall be calculated using a density-functional method.