Chemical Properties of Gold Clusters as Dependent on the Structure and Doping by 5d Elements

Abstract

The interaction of a terminal thiol group with gold clusters and Au12M intermetallic clusters has been studied by quantum-chemical methods. The energy of addition of the SH group has been found to have the least value for the most stable of the known clusters, which do not change their structure upon addition of the SH group. The highest energy of addition of the terminal thiol group is accompanied with structural modifications of the initial cluster.