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

理论研究的单个过渡金属簇，NiN和CuN，与Ni， Cu或Au表面相互作用的N高达150，将使用嵌入原子方法进行。对于集群，我们在早期的研究中已经使用很大程度上无偏的方法确定了结构，将检查影响过程。团簇中原子的数量、撞击的位置和方向、团簇的动能以及基底表面都应发生变化。为了使这些研究成为可能，首先应扩展所采用的方法，使其也包括动力过程和温度效应。此外，直接生长在表面上的簇的结构也应采用相同的无偏方法进行优化。我们的研究将提供分离团簇和沉积或直接生长在表面上的团簇之间的结构和能量差异/相似性的信息。作为一个副产品，希望能够解释铜团簇在金表面上特别高的稳定性。最后，使用密度泛函方法计算优化后的簇的电子特性。

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.