|標題:||Comparison of Geometric, Electronic, and Vibrational Properties for All Pentagon/Hexagon-Bearing Isomers of Fullerenes C(38), C(40), and C(42)|
Witek, Henryk A.
Department of Applied Chemistry
Institute of Molecular science
|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|
|期刊:||INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY|
|Appears in Collections:||Articles|