Abstract
Ab initio supermolecule calculations were performed for two C 60 at different CC distances ( d CC). The LUMO π-electron level splittings are an order of magnitude larger than those of the highest filled σ levels. Both splittings, in good agreement with experiment, decrease and T c increases nearly linearly with d CC. Assuming both electron-intramolecular vibrations and delocalized π-electron and localized (polarizable) σ-electron interactions it is outlined how ab initio calculations can answer the main questions of superconductivity in C 60.
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