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dc.contributor.authorMalolepsza, Edytaen_US
dc.contributor.authorLee, Yuan-Pernen_US
dc.contributor.authorWitek, Henryk A.en_US
dc.contributor.authorIrle, Stephanen_US
dc.contributor.authorLin, Chun-Fuen_US
dc.contributor.authorHsieh, Horng-Mingen_US
dc.date.accessioned2019-04-02T06:00:14Z-
dc.date.available2019-04-02T06:00:14Z-
dc.date.issued2009-08-05en_US
dc.identifier.issn0020-7608en_US
dc.identifier.urihttp://dx.doi.org/10.1002/qua.22027en_US
dc.identifier.urihttp://hdl.handle.net/11536/149784-
dc.description.abstractThe 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, 2009en_US
dc.language.isoen_USen_US
dc.subjectSCC-DFTBen_US
dc.subjectfullereneen_US
dc.subjectisomeren_US
dc.subjectC-38en_US
dc.subjectC-40en_US
dc.subjectC-42en_US
dc.titleComparison of Geometric, Electronic, and Vibrational Properties for All Pentagon/Hexagon-Bearing Isomers of Fullerenes C-38, C-40, and C-42en_US
dc.typeArticleen_US
dc.identifier.doi10.1002/qua.22027en_US
dc.identifier.journalINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRYen_US
dc.citation.volume109en_US
dc.citation.spage1999en_US
dc.citation.epage2011en_US
dc.contributor.department應用化學系zh_TW
dc.contributor.department應用化學系分子科學碩博班zh_TW
dc.contributor.departmentDepartment of Applied Chemistryen_US
dc.contributor.departmentInstitute of Molecular scienceen_US
dc.identifier.wosnumberWOS:000266179300023en_US
dc.citation.woscount12en_US
Appears in Collections:Articles