Triplet state characteristics of smaller fullerenes

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Abstract

We studied the energetics and the geometry of the distorted triplet structures of C50, C56 and C58 theoretically within a simple one-electron-per-site model. Excited state wave functions were constrained into lower symmetries by appropriate group theoretical projection technics. Jahn-Teller distortions were monitored for degenerate vertical excitations. The distortion energies are typically a few tens of meV, the largest value (-0.1 eV) was found for the C2v 3AI and 3BI states of C50. Zero-field-splittings of various triplets were evaluated; the signs and values of the resulting D and E parameters are quite sensitive to the system and to the symmetry of the particular excited state.

Original languageEnglish
Pages (from-to)355-373
Number of pages19
JournalFullerene Science and Technology
Volume5
Issue number2
DOIs
Publication statusPublished - Jan 1 1997

ASJC Scopus subject areas

  • Chemical Engineering(all)

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