ISSN:
1432-2234
Keywords:
Key words: Reorganization energy
;
Fullerene
;
Jahn
;
Teller
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract. A very simple tight binding method with bond-length-dependent couplings, similar to the Su-Schrieffer-Heeger model, is described and applied to fullerenes in different charge states. The bond lengths, calculated from the π bond orders, are in good agreement with results obtained by ab initio methods which include correlation, where comparisons can be made. The Jahn-Teller distortions are found to be small for the examples C20, C28-Td, and C60-Ih. Often many possible distortions are found, for example two different D5d distortions for the C20 spin triplet state. Bond reorganization energies (λb) for reduction and oxidation, which are measures for trapping efficiency and vibronic coupling, are obtained using a parabolic approximation of the energy surface.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140050243
Permalink