Intermolecular interaction and optical response of C60 solids

Shuji Abe; Kikuo Harigaya

doi:10.1117/12.228108

8 December 1995 Intermolecular interaction and optical response of C₆₀ solids

Shuji Abe, Kikuo Harigaya

Proceedings Volume 2530, Fullerenes and Photonics II; (1995) https://doi.org/10.1117/12.228108
Event: SPIE's 1995 International Symposium on Optical Science, Engineering, and Instrumentation, 1995, San Diego, CA, United States

Abstract

We discuss theoretically the role of intermolecular interaction in the optical properties of C₆₀ solids. Two kinds of intermolecular interaction, namely, electron transfer and Coulomb interaction, are taken into account in terms of an extended Pariser-Parr-Pople model. Configuration-interaction calculations have been carried out for systems of up to four molecules. It is demonstrated that the two kinds of interactions are both important in understanding the optical spectra of C₆₀ solids. The Coulomb interaction is relevant for the overall absorption spectrum in the sense that those states which contribute to the main peaks are essentially Frenkel exciton states. The intermolecular hopping of a singlet exciton is governed by ordinary dipole-dipole coupling. Intermolecular electron transfer among different molecular orbitals leads to the mixing of Frenkel and charge transfer states. These mixed states are responsible for the shoulders on the low and high energy sides of the molecular absorption peak.

Citation Download Citation

Shuji Abe and Kikuo Harigaya "Intermolecular interaction and optical response of C₆₀ solids", Proc. SPIE 2530, Fullerenes and Photonics II, (8 December 1995); https://doi.org/10.1117/12.228108

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