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A semiempirical calculation of electronic structure of multiple CdS-based clusters

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Abstract

The electronic structure of (Cd x S y ) n clusters, wherex, y≤16 andn≤8, is calculated using the Extended Hückel method with charge and configuration selfconsistence. Variations of charge distribution, energy level structure, stability, etc. as the result of coupling of single Cd x S y , clusters with different intercluster distance are analysed. This coupling has a pronounced effect upon orbital energies and HOMO-LUMO difference at small intercluster distances. In contrast, atomic charges are close for double and single clusters. The coupling effects quickly fall down with intercluster distance.

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Authors and Affiliations

  1. Physico-Chemical Research Institute, Belarusian State University, Leningradskaja str., 14, 220080, Minsk, Belarus

    V. S. Gurin

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  1. V. S. Gurin
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Additional information

The work was performed under partial support of Fundamental Research Foundation of Belarus. The author thanks the referee for the valuable remark on a possible source of weak cluster-cluster interaction included in Discussion of the revised version.

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Gurin, V.S. A semiempirical calculation of electronic structure of multiple CdS-based clusters. Czech J Phys 45, 1115–1123 (1995). https://doi.org/10.1007/BF01692003

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  • DOI: https://doi.org/10.1007/BF01692003

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