An ab Initio and AIM Study on the Molecular Structure and Stability of Small Cu x S y - Clusters

The molecular structure of small Cu x S y - anionic clusters, some of which are odd-electron species, was studied by combination of ab initio and atoms-in-molecules (AIM) calculations. It is found that covalent Cu−Cu bonding is weak, unstable and often is not realized, even though interatomic distances are found to be within the normal Cu−Cu bond range. Three new stable Cu x S y - clusters are revealed. On the basis of the structure of the new …