Structural, electronic, and magnetic properties of heterofullerene C48B12

Rui-Hua Xie*, Lesse Jensen, GW Bryant, Jijun Zhao, Vedene H Smith

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

52 Citations (Scopus)

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 C-13 and two B-11 nuclear magnetic resonance (NMR) spectral signals Of C48B12 are characterized. The average second hyper-polarizability of C48B12 is about 180% larger than that of C-60. Our results suggest that C48B12 is a candidate for photonic and optical limiting applications because of the enhanced third-order optical non-linearities. (C) 2003 Elsevier Science B.V. All rights reserved.

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

Keywords

  • C-60
  • DENSITY
  • CARBON
  • C48N12
  • BUCKMINSTERFULLERENE
  • HYPERPOLARIZABILITY
  • POLARIZABILITIES
  • SEPARATION
  • ENERGIES
  • MOLECULE

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