Abstract
The vibronic interaction in footballene has been studied by using a Hückel scheme with a simplified force field in which only the bond stretch force constants have been considered and all CC bonds are treated as equivalent. The mode contributions and the bond contributions to the HOMOHOMO, LUMOLUMO, and HOMOLUMO couplings are described. The intrinsic conductivity of footballene is estimated to be of the same order of magnitude, and lower than that of polyacetylene, in accord with the experimental reports. It is also shown that the 1A g “breathing” vibrational mode and the single bond stretch motion is important in accounting for the resistivity of footballene.
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