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 Arnold Witek, Stephan Irle, Chun Fu Lin, Horng Ming Hsieh

研究成果: Article同行評審

18 引文 斯高帕斯(Scopus)

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/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.

原文English
頁(從 - 到)1999-2011
頁數13
期刊International Journal of Quantum Chemistry
109
發行號9
DOIs
出版狀態Published - 9 七月 2009

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