Large Clusters with Cadmium Sulfide Cores Simulation of Thiolate Ligands on the Surface by Ab Initio MO LCAO Calculation

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Inorganic cores MnXm(M=Cd, Zn, Cu, etc.; X=S, Se, Te) in the semiconductor clusters produced in solutions with protection by X-containing ligands provide the main physical properties of clusters. However, the external ligand shell is more important in the chemical respect. An effect of the ligand type is considered for a series of CdnSm–R clusters (n=4, 17 and m=3, 28, respestively, R=H, CH3, CH2OH, C2H4OH) on the basis of ab initio quantum-chemical calculations. Under conservation of local tetrahedral symmetry, the ligand protection strongly influences equilibrium interatomic distances and electronic density distribution. Energies of the first allowed electronic transition for the Cd4S13 species are too high to be fitted in the quantum confinement, while Cd17S28 clusters reveal the value close to the experimental one, which depends on the type of termination.