Polaron migration in doped polysilanes: am i calculations on the radical cation Si17(CH3)36+

Authors

  • Dr. Timothy Clark,

    Corresponding author
    1. Computer-Chemie-Centrum des institute für Organische Chemic Friedrich-Alexander-Universität Erlangen-Nürnberg Nagelsbachstrasse 25. D-91052 Erlangen (Germany)
    • Computer-Chemie-Centrum des institute für Organische Chemic Friedrich-Alexander-Universität Erlangen-Nürnberg Nagelsbachstrasse 25. D-91052 Erlangen (Germany)
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  • Mwzfioed Gröppel,

    1. Sicmcns AG Postfach 3220. D-91050 Erlangen (Germany)
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  • Dr. Wolfgang Roth

    1. Sicmcns AG Postfach 3220. D-91050 Erlangen (Germany)
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Abstract

The conductivity of bulk polysilanes is reported to occur via the migration of holes. Since there is considerable σ delocalization along the backbone of polysilanes these materials can be considered as a one-dimensitonal molecular wire, the backbone being the wire and the alkyl side groups acting as the insulator, Here, quantum mechanical calculations on the polysilane model compound Si17(CH3)36 aimed at elucidation of the electronic properties related to electrical conductance are presented.

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