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Electronic structures, geometries, and energetics of highly charged cations of the C60 fullerene

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Zitation

Cioslowski, J., Patchkovskii, S., & Thiel, W. (1996). Electronic structures, geometries, and energetics of highly charged cations of the C60 fullerene. Chemical Physics Letters, 248(1-2), 116-120. doi:10.1016/0009-2614(95)01275-3.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-0027-C13B-9
Zusammenfassung
Electronic structure calculations carried out at the HF/6–311G* level of theory predict the C602+ and C604+ species to possess D5d and C3 symmetries, respectively. On the other hand, the pentagonally distorted C608+ species undergoes further lowering of symmetry that is readily rationalized by its small HOMO-LUMO gap. Although the C6010+, C6018+, and C6028+ closed-shell icosahedral cages are found stable with respect to a totally symmetrical Coulomb explosion by both ab inito and semiempirical calculations, the MNDO, AM1, and PM3 vibrational frequencies indicate that only the decacation is a minimum on the potential energy hypersurface whereas the other two cations have many imaginary frequencies for non-totally symmetrical modes.