Title: Comparison of Geometric, Electronic, and Vibrational Properties for All Pentagon/Hexagon-Bearing Isomers of Fullerenes C(38), C(40), and C(42)
Authors: Malolepsza, Edyta
Lee, Yuan-Pern
Witek, Henryk A.
Irle, Stephan
Lin, Chun-Fu
Hsieh, Horng-Ming
Department of Applied Chemistry
Institute of Molecular science
Issue Date: 5-Aug-2009
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/hexagon-bearing isomers of C(38), C(40), 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 C(20)-C(180) [analogous data for C(20)-C(36) 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. (c) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 1999-2011, 2009
URI: http://dx.doi.org/10.1002/qua.22027
ISSN: 0020-7608
DOI: 10.1002/qua.22027
Volume: 109
Issue: 9
Begin Page: 1999
End Page: 2011
Appears in Collections:Articles