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The three-band model. A pattern for the electronic structure of M6L8L′6 cluster compounds

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Zeitschrift für Physik D Atoms, Molecules and Clusters

Abstract

The electronic structure of M6L8L′6 cluster compounds (where M=Mo, Re and L, L′=S, Se, Cl, Br) has been investigated using Tight-Binding band-structure calculations and “solid-like” Extended Huckel method. In spite of the variety of structural features and physical properties of these octahedral cluster compounds (from insulators to superconductors), it has been found that a simple three-band model was convenient to describe the whole of the M6L8L′6 serie.

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Authors and Affiliations

  1. Laboratoire de Chimie Théorique, U.A. CNRS 254, Université de Rennes-Beaulieu, Rennes, France

    D. Certain & R. Lissillour

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  1. D. Certain
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  2. R. Lissillour
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Certain, D., Lissillour, R. The three-band model. A pattern for the electronic structure of M6L8L′6 cluster compounds. Z Phys D - Atoms, Molecules and Clusters 3, 411–420 (1986). https://doi.org/10.1007/BF01437200

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  • DOI: https://doi.org/10.1007/BF01437200

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