COMPUTATIONAL MODELS FOR THE 5,6-BRIDOED COMPLEXES OF C_(122): NEUTRAL, ANIONIC, AND DI-ANIONIC FORMS

摘要

Density functional B3LYP 6-31G(d) and semiempirical AM1 results are reported for 5,6-bridged C_(122) in the neutral, mono-anionic, and di-anionic charge states. Electronic structures, geometric structures and electron affinities (EAs) are discussed. There are disagreements in the literature on the nature of the bridging found in C_(122); for the most stable charge state, i.e. the di-anion, we found the 5,6 homofullerene to be 0.032 eV lower than the 6,6 homofullerene at the B3LYP/6-31G(d) level. The large EA of C_(122) can be explained by the delocalized nature of the lowest unoccupied molecular orbital (LUMO), dispersing the negative charge.