標題: Comparison of Geometric, Electronic, and Vibrational Properties for All Pentagon/Hexagon-Bearing Isomers of Fullerenes C-38, C-40, and C-42
作者: Malolepsza, Edyta
Lee, Yuan-Pern
Witek, Henryk A.
Irle, Stephan
Lin, Chun-Fu
Hsieh, Horng-Ming
應用化學系
應用化學系分子科學碩博班
Department of Applied Chemistry
Institute of Molecular science
關鍵字: SCC-DFTB;fullerene;isomer;C-38;C-40;C-42
公開日期: 5-Aug-2009
摘要: 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
http://hdl.handle.net/11536/149784
ISSN: 0020-7608
DOI: 10.1002/qua.22027
期刊: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume: 109
起始頁: 1999
結束頁: 2011
Appears in Collections:Articles