Search for suitable approximation methods for fullerene structure and relative stability studies: Case study with C<subscript>50</subscript>.
In: Journal of Chemical Physics, Jg. 125 (2006-09-07), Heft 9, S. 94105-94114
Online
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Zugriff:
Local density approximation (LDA), several popular general gradient approximation (GGA), hybrid module based density functional theoretical methods: SVWN, BLYP, PBE, HCTH, B3LYP, PBE1PBE, B1LYP, and BHandHLYP, and some nonstandard hybrid methods are applied in geometry prediction for C 60 and C 70 . HCTH with 3-21G basis set is found to be one of the best methods for fullerene structural prediction. In the predictions of relative stability of C 50 isomers, PM3 is an efficient method in the first step for sorting out the most stable isomers. HCTH with 3-21G predicts very good geometries for C 50 , similar to the performance of B3LYP/6-31G(d). The gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital from the predictions of all the density functional theory methods has the following descending order: E gap (half-and-half hybrid)>E gap (B3LYP)>E gap (HCTH)(GGA)>E gap (SVWN)(LDA). [ABSTRACT FROM AUTHOR]
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Titel: |
Search for suitable approximation methods for fullerene structure and relative stability studies: Case study with C<subscript>50</subscript>.
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Autor/in / Beteiligte Person: | Wei Quan Tian ; Feng, Ji-Kang ; Wang, Yan Alexander ; Aoki, Yuriko |
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Zeitschrift: | Journal of Chemical Physics, Jg. 125 (2006-09-07), Heft 9, S. 94105-94114 |
Veröffentlichung: | 2006 |
Medientyp: | academicJournal |
ISSN: | 0021-9606 (print) |
DOI: | 10.1063/1.2335436 |
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