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Search for suitable approximation methods for fullerene structure and relative stability studies: Case study with C<sub>50</sub>

TitleSearch for suitable approximation methods for fullerene structure and relative stability studies: Case study with C50
Publication TypeJournal Article
Year of Publication2006
AuthorsTian*, WQ, Feng, J-K, Wang, YA, Aoki, Y
JournalJ. Chem. Phys.
Volume125
Pagination094105
Date PublishedSep
Type of ArticleArticle
ISBN Number0021-9606
KeywordsADJUSTABLE-PARAMETERS, BUCKMINSTERFULLERENE, C-70, DENSITY-FUNCTIONAL THEORY, ELECTRON-DIFFRACTION, ENERGIES, GENERALIZED GRADIENT APPROXIMATION, MOLECULAR-STRUCTURE, PERFORMANCE, PHASE, SEMIEMPIRICAL METHODS
Abstract

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). (c) 2006 American Institute of Physics.

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