Comparison of geometric, electronic, and vibrational properties for all pentagon/hexagon-bearing isomers of fullerenes C38, C40, and C42

Edyta Malolepsza, Yuan Pern Lee, Henryk A. Witek, Stephan Irle, Chun Fu Lin, Horng Ming Hsieh

Research output: Contribution to journalArticle

17 Scopus citations

Abstract

The self-consistent-charge density-functional tight-binding (SCC-DFTB) method is employed for computing geometric, electronic, and vibrational properties for various topological isomers of small fullerenes. We consider all pentagon/hexagonbearing isomers of C38, C40, and C 42 as the second part of a larger effort to catalogue the CC distance distributions, valence CCC angle distributions, electronic densities of states (DOSs), vibrational densities of states (VDOSs), and infrared (IR) and Raman spectra for fullerenes C20OC180 [analogous data for C 20OC36 were published previously in Malolepsza et al., J Phys Chem A, 2007, 111, 6649]. Common features among the fullerenes are identified and properties characteristic for each specific fullerene cage size are discussed.

Original languageEnglish
Pages (from-to)1999-2011
Number of pages13
JournalInternational Journal of Quantum Chemistry
Volume109
Issue number9
DOIs
StatePublished - 9 Jul 2009

Keywords

  • C
  • C
  • C
  • Fullerene
  • Isomer
  • SCC-DFTB

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