Vibrational modes and IR analysis of neutral photopolymerized C60 dimers

Motivated by recent experiments on C-60 dimers, we have performed total-energy minimizations for several isomers of the C-60 dimer in the neutral configuration in order to find the ground-state structure. The phonon spectra and electronic energy levels have also been calculated within the generalized tight-binding approximation. From these calculations, one can also deduce the IR absorption spectrum. By comparing our results with the available IR experimental data, we can draw conclusions regarding the structure of the C-60 dimer used in the experiments.