Lattice and Electronic Structuresof Undoped and Doped C₆₀Moleculesby the Extended Su-Schrieffer-Heeger Model

Lattice and electronic structures of undoped and doped C 60 are investigated. The Su-Schrieffer-Heeger model is extended and solved numerically. For the undoped system, electronic level structures agree well with those of th tight-binding model [Hayden and Mele: Phys. Rev. B 36 (1987) 5010]. When one or two electrons are added or removed, the lattice deforms and two levels intrude into the energy gap like a polaron in polyacetylene. The dimerization becomes weaker along a meridian. Consequences of “polarons” for experimental studies are discussed.

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