LARGE CLUSTERS WITH CADMIUM SULFIDE CORES: SIMULATION OF THIOLATE LIGANDS ON THE SURFACE BYAb InitioMO LCAO CALCULATION

V. S. Gurin ()
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V. S. Gurin: Physico-Chemical Research Institute, Belarusian State University, Leningradskaja str., 14, Minsk, 220080 , Belarus

Surface Review and Letters (SRL), 2000, vol. 07, issue 01n02, 161-166

Abstract: Inorganic coresMnXm(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 ofCdnSm–Rclusters (n=4, 17andm=3, 28, respestively, R=H, CH3, CH2OH, C2H4OH) on the basis ofab initioquantum-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 Cd4S13species are too high to be fitted in the quantum confinement, while Cd17S28clusters reveal the value close to the experimental one, which depends on the type of termination.

Date: 2000
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DOI: 10.1142/S0218625X0000021X

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