Excitations, optical absorption spectra, and optical excitonic gaps of heterofullerenes. I. C 60, C 59N +, and C 48N 12: Theory and experiment

Rui Hua Xie, Garnett W. Bryant, Guangyu Sun, Marc C. Nicklaus, David Heringer, Th Frauenheim, M. Riad Manaa, Vedene H. Smith, Yasuyuki Araki, Osamu Ito

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Abstract

The low-energy excitations and optical absorption spectrum of C 60 were investigated using time-dependent density functional theory (TD-DFT). The method uses a minimum basis set and does not employ any empirical parameter. It was found that for accurately assigning the spectral features of C 60, electron correlations and correlation of excitation play important roles. The results show that TD-DFT-TB is useful for studying the optical properties of heterofullerenes with organic molecules, (hetero)fullerene clusters and carbon nanotubes, which have the potential in optoelectronics and for predicting the optical gaps of large nanocrystals.

Original languageEnglish
Pages (from-to)5133-5147
Number of pages15
JournalJournal of Chemical Physics
Volume120
Issue number11
DOIs
Publication statusPublished - 2004 Mar 15

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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    Xie, R. H., Bryant, G. W., Sun, G., Nicklaus, M. C., Heringer, D., Frauenheim, T., Manaa, M. R., Smith, V. H., Araki, Y., & Ito, O. (2004). Excitations, optical absorption spectra, and optical excitonic gaps of heterofullerenes. I. C 60, C 59N +, and C 48N 12: Theory and experiment. Journal of Chemical Physics, 120(11), 5133-5147. https://doi.org/10.1063/1.1647532