Structural, electronic, and magnetic properties of heterofullerene C 48 B 12

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

Research output: Contribution to journalArticle

46 Citations (Scopus)

Abstract

Bonding, electric (hyper)polarizability, vibrational, and magnetic properties of heterofullerene C 48 B 12 are studied by first-principles calculations. Infrared- and Raman-active vibrational frequencies of C 48 B 12 are assigned. Eight 13 C and two 11 B nuclear magnetic resonance (NMR) spectral signals of C 48 B 12 are characterized. The average second hyperpolarizability of C 48 B 12 is about 180% larger than that of C 60 . Our results suggest that C 48 B 12 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

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Vibrational spectra
Electronic properties
Photonics
Structural properties
Magnetic properties
Nuclear magnetic resonance
magnetic properties
Infrared radiation
electronics
nonlinearity
photonics
nuclear magnetic resonance

All Science Journal Classification (ASJC) codes

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

Cite this

Xie, Rui Hua ; Jensen, Lasse ; Bryant, Garnett W. ; Zhao, Jijun ; Smith, Vedene H. / Structural, electronic, and magnetic properties of heterofullerene C 48 B 12 In: Chemical Physics Letters. 2003 ; Vol. 375, No. 5-6. pp. 445-451.
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Structural, electronic, and magnetic properties of heterofullerene C 48 B 12 . / Xie, Rui Hua; Jensen, Lasse; Bryant, Garnett W.; Zhao, Jijun; Smith, Vedene H.

In: Chemical Physics Letters, Vol. 375, No. 5-6, 10.07.2003, p. 445-451.

Research output: Contribution to journalArticle

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