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.
ASJC Scopus subject areas
- Chemical Engineering(all)