Structural, electronic, and magnetic properties of heterofullerene C48B12

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

Research output: Contribution to journalArticlepeer-review

48 Scopus citations

Abstract

Bonding, electric (hyper)polarizability, vibrational, and magnetic properties of heterofullerene C48B12 are studied by first-principles calculations. Infrared- and Raman-active vibrational frequencies of C48B12 are assigned. Eight 13C and two 11B nuclear magnetic resonance (NMR) spectral signals of C48B12 are characterized. The average second hyperpolarizability of C48B12 is about 180% larger than that of C60. Our results suggest that C48B12 is a candidate for photonic and optical limiting applications because of the enhanced third-order optical non-linearities.

Original languageEnglish (US)
Pages (from-to)445-451
Number of pages7
JournalChemical Physics Letters
Volume375
Issue number5-6
DOIs
StatePublished - Jul 10 2003

All Science Journal Classification (ASJC) codes

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

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