Lattice distortion and energy-level structures in doped C70 by the extended Su—Schrieffer—Heeger model

摘要: Abstract Lattice and electronic structures of undoped doped C 70 are investigated. The Su—Schrieffer—Heeger model is extended solved numerically. For the system, results agree well with those local-density approximation by Saito Oshiyama. When one or two electrons added removed, show significant changes. It predicted that HOMO LUMO system intrude largely into energy gap, just like a polaron in polyacetylene. lattice pattern also deforms from system. Consequences for experimental studies discussed.