Atoms in Molecules Computational Study on the Molecular Structure of (Cu2S) n Clusters

The relative stabilities and molecular structures of (Cu2S) n clusters were investigated at the Becke3PW91/6-311+G(d) level and with AIM. Three new (Cu2S) n clusters are revealed. Although all Cu−S covalent bonds are confirmed, we find that Cu−Cu covalent bonding implied/assigned in graphical geometrical structures simply on the basis of internuclear distance or overlap populations is not realized in most cases. The asymptotic behavior of …