| Comparison of geometric, electronic, and vibrational properties for isomers of small fullerenes C20-C36. | |
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MedLine Citation:
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PMID: 17429953 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
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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. |
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Authors:
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Edyta Małolepsza; Henryk A Witek; Stephan Irle |
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Publication Detail:
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Type: Journal Article Date: 2007-04-13 |
Journal Detail:
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Title: The journal of physical chemistry. A Volume: 111 ISSN: 1089-5639 ISO Abbreviation: J Phys Chem A Publication Date: 2007 Jul |
Date Detail:
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Created Date: 2007-07-19 Completed Date: 2007-11-27 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9890903 Medline TA: J Phys Chem A Country: United States |
Other Details:
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Languages: eng Pagination: 6649-57 Citation Subset: - |
Affiliation:
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Institute of Molecular Science and Department of Applied Chemistry, National Chiao Tung University, Hsinchu, Taiwan. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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