Search for suitable approximation methods for fullerene structure and relative stability studies: Case study with C50

Wei Quan Tian, Ji Kang Feng, Yan Alexander Wang, Yuriko Aoki

    Research output: Contribution to journalArticle

    23 Citations (Scopus)

    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 C60 and C70. 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 C50 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 C50, 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: Egap(half-and-half hybrid) > Egap(B3LYP) > Egap(HCTH)(GGA) > E gap(SVWN)(LDA).

    Original languageEnglish
    Article number094105
    JournalJournal of Chemical Physics
    Volume125
    Issue number9
    DOIs
    Publication statusPublished - Sep 18 2006

    All Science Journal Classification (ASJC) codes

    • Physics and Astronomy(all)
    • Physical and Theoretical Chemistry

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