Charge transfer excitons in C60-dimers and polymers

Details Charge transfer excitons in C60-dimers and polymers Charge transfer excitons in C60-dimers and polymers

1996-06-04

arxiv.org/abs/chem-ph/9606001v1

in "Fullerene Polymers and Fullerene Polymer Composites", edited by P. C. Eklund and A. M. Rao, (Springer-Verlag, 1999), Chapt

Physics

Chemical Physics

Scientific paper

Charge-transfer (CT) exciton effects are investigated for the optical absorption spectra of crosslinked C60 systems by using the intermediate exciton theory. We consider the C60-dimers, and the two (and three) molecule systems of the C60-polymers. We use a tight-binding model with long-range Coulomb interactions among electrons, and the model is treated by the Hartree-Fock approximation followed by the single-excitation configuration interaction method. We discuss the variations in the optical spectra by changing the conjugation parameter between molecules. We find that the total CT-component increases in smaller conjugations, and saturates at the intermediate conjugations. It decreases in the large conjugations. We also find that the CT-components of the doped systems are smaller than those of the neutral systems, indicating that the electron-hole distance becomes shorter in the doped C60-polymers.

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