Comparison of geometric, electronic, and vibrational properties for isomers of small fullerenes C20-C36

Edyta Małolepsza, Henryk A. Witek*, Stephan Irle

*Corresponding author for this work

Research output: Contribution to journalArticle

54 Scopus citations

Abstract

We employ the self-consistent-charge density-functional tight-binding (SCC-DFTB) method for computing geometric, electronic, and vibrational properties for various topological isomers of small fullerenes. We consider all 35 five- and six-member rings containing isomers of small fullerenes, C 20, C24, C26, C28, C30, C32, C34, and C36, as first part of a larger effort to catalog 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 C20-C 180. Common features among the fullerenes are identified and properties characteristic for each specific fullerene isomer are discussed.

Original languageEnglish
Pages (from-to)6649-6657
Number of pages9
JournalJournal of Physical Chemistry A
Volume111
Issue number29
DOIs
StatePublished - 26 Jul 2007

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