Electronic and vibrational spectroscopy of fullerene-based materials

Mark R. Pederson; Dirk V. Porezag; Joe L. Feldman; Brian N. Davidson; Andrew A. Quong; T. Kohler; T. Frauenheim

doi:10.1117/12.228113

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8 December 1995 Electronic and vibrational spectroscopy of fullerene-based materials

Mark R. Pederson, Dirk V. Porezag, Joe L. Feldman, Brian N. Davidson, Andrew A. Quong, T. Kohler, T. Frauenheim

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Proceedings Volume 2530, Fullerenes and Photonics II; (1995) https://doi.org/10.1117/12.228113
Event: SPIE's 1995 International Symposium on Optical Science, Engineering, and Instrumentation, 1995, San Diego, CA, United States

Abstract

Recent work on the electronic and vibrational spectra of fullerenes and fullerene assembled materials is discussed. To aid in identifying the potentially useful polymeric phase of fullerene-based materials we compare various aspects of the spectra of the isolated and dimerized fullerene molecules. We discuss the core-level shifts of the spectra that are induced by polymerization and the changes in the electronic density of states near the Fermi level. We discuss three qualitative changes that are expected to occur in the vibrational spectrum upon polymerization and present the calculated infrared (IR) and Raman vibrational spectra for both the isolated and dimerized fullerenes. Some of the energetics associated with dimerization are also briefly discussed.

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Mark R. Pederson, Dirk V. Porezag, Joe L. Feldman, Brian N. Davidson, Andrew A. Quong, T. Kohler, and T. Frauenheim "Electronic and vibrational spectroscopy of fullerene-based materials", Proc. SPIE 2530, Fullerenes and Photonics II, (8 December 1995); https://doi.org/10.1117/12.228113

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