Fullerenes as polyradicals

Abstract

Electronic structure of X60 molecules (X=C, Si) is considered in terms of 60 odd electrons and spin-dependent interaction between them. Conditions for the electrons to be excluded from the covalent pairing are discussed. A computational spin-polarized quantumchemical scheme is suggested to evaluate four parameters (energy of radicalization, exchange… (More)
DOI: 10.1016/j.future.2003.11.025

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