Bimetallic clusters

Using various approximate total-energy methods, we are studying the energetic and structural properties of clusters with more than one type of atoms of which at least one type is a metal. In order to study larger classes of sizes and/or stoichiometries, we have to rely on less accurate total-energy methods, most notably the density-functional tight-binding (DFTB) method and embedded-atom method (EAM). The structures that are studied are either parts of crystalline compounds or determined through unbiased structure optimizations. The goal is to study larger classes of sizes and/or stoichiometries and, therefore, various descriptors are employed in order to extract chemical and physical understanding from the large amount of data that result from such calculations.