@article {1602,
	title = {Search for suitable approximation methods for fullerene structure and relative stability studies: Case study with C<sub>50</sub>},
	journal = {J. Chem. Phys.},
	volume = {125},
	number = {9},
	year = {2006},
	note = {ISI Document Delivery No.: 081XSTimes Cited: 13Cited Reference Count: 48Tian, Wei Quan Feng, Ji-Kang Wang, Yan Alexander Aoki, Yuriko},
	month = {Sep},
	pages = {094105},
	type = {Article},
	abstract = {<p>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)\&gt; E-gap(B3LYP)\&gt; E-gap(HCTH)(GGA)\&gt; E-gap(SVWN)(LDA). (c) 2006 American Institute of Physics.</p>},
	keywords = {ADJUSTABLE-PARAMETERS, BUCKMINSTERFULLERENE, C-70, DENSITY-FUNCTIONAL THEORY, ELECTRON-DIFFRACTION, ENERGIES, GENERALIZED GRADIENT APPROXIMATION, MOLECULAR-STRUCTURE, PERFORMANCE, PHASE, SEMIEMPIRICAL METHODS},
	isbn = {0021-9606},
	url = {<Go to ISI>://000240351500008},
	author = {W. Q. Tian* and J.-K. Feng and Wang, Y. A. and Aoki, Y.}
}
