First-principles calculations of structural, electronic, vibrational, and magnetic properties of C60 and C48N12: A comparative study

Rui Hua Xie, Garnett W. Bryant, Lasse Jensen, Jijun Zhao, Vedene H. Smith

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Abstract

Ab initio calculations of the structures, electronic properties, vibrational frequencies, IR intensities, NMR shielding tensors, linear polarizabilities, and second-order hyperpolarizabilities of the C48N12 azafullerene were performed. Calculated results of C48N12 were compared to those of C60 at the same level of theory. It was found that this azafullerene has some remarkable features, which are different from and can compete with C60. Detailed studies of C60 show the importance of electron correlations and the choice of basis sets in the ab initio calculations. Results for C60 obtained with the B3LYP hybrid DFT method showed excellent agreement with experiment and demonstrate the needed efficiency and accuracy of this method for obtaining quantitative information on the structural, electronic, and vibrational properties of these materials.

Original languageEnglish (US)
Pages (from-to)8621-8635
Number of pages15
JournalJournal of Chemical Physics
Volume118
Issue number19
DOIs
StatePublished - May 15 2003

All Science Journal Classification (ASJC) codes

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

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