A variety of metal chalcogenide clusters: MOLCAO calculations and interplay between quantum-sized semiconductors and multinuclear complexes

Several series of metal chalcogenide clusters as examples of cadmium sulfide composition are considered. They are distinguished in the geometrical construction rules and cover a large variety of CdxSy structures known from experimental data on the ligand-capped cadmium sulfide clusters and some new structures. On the basis of ab initio quantum chemical calculations with RHF MOLCAO method properties of CdxSy (x≤17, y≤28) clusters are analysed with and without termination at sulfur dangling bonds. Changes of equilibrium interatomic distances, effective charges and energetic characteristics are shown within the cluster series depending on number of atoms and type of termination.