Empirical bond polarizability model for fullerenes

S. Guha, Jose Menendez, J. B. Page, G. B. Adams

Research output: Contribution to journalArticle

113 Scopus citations

Abstract

The static polarizability properties and the Raman-scattering intensities in molecular (Formula presented) and (Formula presented) are found to be well reproduced by a bond polarizability model with parameters similar to those obtained from studies of hydrocarbons. For the Raman spectrum of (Formula presented) with off-resonance infrared laser excitation, a fit using first-principles vibrational eigenvectors yields (Formula presented)-(Formula presented)=2.30 A(Formula presented), 2(Formula presented)+(Formula presented)=2.30 A(Formula presented), (Formula presented)-(Formula presented)=1.28 A(Formula presented) for single bonds and (Formula presented)-(Formula presented)=2.60 A(Formula presented), 2(Formula presented)+(Formula presented)=7.55 A(Formula presented), (Formula presented)-(Formula presented)=0.32 A(Formula presented) for double bonds, with ((Formula presented)-(Formula presented)) for the single bond arbitrarily set equal to its value in ethane, namely, 1.28 A(Formula presented). The transferability of these parameters to (Formula presented) is discussed in detail.

Original languageEnglish (US)
Pages (from-to)13106-13114
Number of pages9
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume53
Issue number19
DOIs
StatePublished - Jan 1 1996

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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