Triplet state characteristics of smaller fullerenes

M. Kállay, Károly Németh, P. Surján

Research output: Contribution to journalArticle

2 Citations (Scopus)

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
Publication statusPublished - 1997

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Fullerenes
Crystal symmetry
Excited states
atomic energy levels
fullerenes
Jahn-Teller effect
Wave functions
excitation
symmetry
Geometry
Electrons
projection
wave functions
geometry
electrons
energy

ASJC Scopus subject areas

  • Chemical Engineering(all)

Cite this

Triplet state characteristics of smaller fullerenes. / Kállay, M.; Németh, Károly; Surján, P.

In: Fullerene Science and Technology, Vol. 5, No. 2, 1997, p. 355-373.

Research output: Contribution to journalArticle

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