TY - JOUR
T1 - Search for suitable approximation methods for fullerene structure and relative stability studies
T2 - Case study with C50
AU - Tian, Wei Quan
AU - Feng, Ji Kang
AU - Wang, Yan Alexander
AU - Aoki, Yuriko
N1 - Funding Information:
The first author (W.Q.T.) thanks the Japan Society for the Promotion of Science for financial support. The second author (J.K.F.) acknowledges support from the Key Laboratory for Supramolecular Structure and Material of Jilin University. The third author (Y.A.W.) is grateful to the Natural Sciences and Engineering Research Council (NSERC) of Canada for financial support. The last author (Y.A.) thanks financial support from Research and Development Applying Advanced Computational Science and Technology of the Japan Science and Technology Agency (ACT-JST) and the Ministry of Education, Culture, Sports, Science and Technology (MEXT). The calculations were carried out with the Linux cluster and the KYUCC IBM computers at Kyushu.
PY - 2006
Y1 - 2006
N2 - 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).
AB - 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).
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U2 - 10.1063/1.2335436
DO - 10.1063/1.2335436
M3 - Article
AN - SCOPUS:33748556294
SN - 0021-9606
VL - 125
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 9
M1 - 094105
ER -