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

Abstract

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.