Quantum Chemical Investigations of Clusters of Heavy Metal Atoms

Abstract

This contribution reports quantum chemical treatments of clusters of heavy metal atoms with contemporary methods and focuses on two aspects: the impact of spin–orbit coupling on electronic and geometric structure as well as the problem of finding global minimum structures in case of binary or ternary systems. At present, the only suited quantum chemical tools for metal clusters are methods of density functional theory. For the first aspect, the impact of spin–orbit coupling, so-called two-component methods are required; for the second aspect, it is advisable to extend usual global optimization procedures like genetic algorithms by tools for the aimed search of most favorable atom-type-to-atom-position assignments. Respective recent developments for these two purposes are discussed, and applications to midsized clusters of gold and heavy p-elements, mixtures of heavy p-elements, and mixtures of heavy p-elements encapsulating transition metal atoms are presented.