Cooperative Jahn-Teller effect and the band structures of KxC60 crystals

Band reconstructions upon doping are studied with the use of a generalized version of the Su-Shrieffer-Heeger model for the intermolecular and intramolecular degrees of freedom. A simple model describing the covalent bond formation in C 60 compounds is proposed. Electron charge distributions over th...

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Bibliographic Details
Published in:Synthetic metals 1997-02, Vol.86 (1), p.2391-2392
Main Authors: Remova, A.A., Levashov, V.A., Shpakov, V.P., Paek, U-Hyon, Belosludov, V.R.
Format: Article
Language:English
Subjects:
electron density
fullerenes
structural phase transitions
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Summary:Band reconstructions upon doping are studied with the use of a generalized version of the Su-Shrieffer-Heeger model for the intermolecular and intramolecular degrees of freedom. A simple model describing the covalent bond formation in C 60 compounds is proposed. Electron charge distributions over the molecular surface and Jahn-Teller distortions of carbon atoms in C 60 are calculated self-consistently for linear C 60 polymer and C 60 − polyanion chains. It is shown that the polymerization of equally oriented C 60 molecules under phase transitions may be caused by the cooperative Jahn-Teller effect.
ISSN:0379-6779
1879-3290
DOI:10.1016/S0379-6779(97)81173-3