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

International Journal of Quantum Chemistry - Tập 109 Số 9 - Trang 1999-2011 - 2009
Edyta Małolepsza1, Yuan‐Pern Lee1, Henryk A. Witek1, Stephan Irle2, Chun‐Fu Lin3, Horngming Hsieh3
1Institute of Molecular Science and Department of Applied Chemistry, National Chiao Tung University, Hsinchu, Taiwan
2Department of Chemistry and Institute for Advanced Research, Nagoya University, Nagoya 464‐8601, Japan
3Institute of Nuclear Energy Research, No. 1000 Wenhua Road, Longtan, Taoyuan 325, Taiwan

Tóm tắt

AbstractThe 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 C38, C40, and C42 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 C20C180 [analogous data for C20C36 were published previously in Małolepsza 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. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009

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Thông tin xuất bản

International Journal of Quantum Chemistry

Tập 109 Số 9

1999-2011

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