Document Detail

Comparison of geometric, electronic, and vibrational properties for isomers of small fullerenes C20-C36.
MedLine Citation:
PMID:  17429953     Owner:  NLM     Status:  PubMed-not-MEDLINE    
We employ the self-consistent-charge density-functional tight-binding (SCC-DFTB) method for computing geometric, electronic, and vibrational properties for various topological isomers of small fullerenes. We consider all 35 five- and six-member rings containing isomers of small fullerenes, C20, C24, C26, C28, C30, C32, C34, and C36, as first part of a larger effort to catalog 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. Common features among the fullerenes are identified and properties characteristic for each specific fullerene isomer are discussed.
Edyta Małolepsza; Henryk A Witek; Stephan Irle
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Publication Detail:
Type:  Journal Article     Date:  2007-04-13
Journal Detail:
Title:  The journal of physical chemistry. A     Volume:  111     ISSN:  1089-5639     ISO Abbreviation:  J Phys Chem A     Publication Date:  2007 Jul 
Date Detail:
Created Date:  2007-07-19     Completed Date:  2007-11-27     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9890903     Medline TA:  J Phys Chem A     Country:  United States    
Other Details:
Languages:  eng     Pagination:  6649-57     Citation Subset:  -    
Institute of Molecular Science and Department of Applied Chemistry, National Chiao Tung University, Hsinchu, Taiwan.
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