Search for lowest-energy fullerenes : C 98 to C 110

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

Detail(s)

Original languageEnglish
Pages (from-to)7672-7676
Journal / PublicationJournal of Physical Chemistry A
Volume110
Issue number24
Publication statusPublished - 22 Jun 2006
Externally publishedYes

Abstract

By combining the semiempirical density-functional based tight-binding optimization with density-functional theory single-point energy calculation at the PBE1PBE/6-311G* level, we propose an efficient-computational approach to determine lowest-energy structures of large-sized carbon fullerenes. Our studies show that C 92 (D 3: 28) and C 94 (C 2: 43) are the new leading candidates for the lowest-energy structures of C 92 and C 94. Moreover, for the first time, the lowest-energy structures of C 98-C 110 are identified on the basis of the density-functional theory calculation. The lowest-energy isomers C 102 (C 1: 603) and C 108 (D 2: 1771) are readily isolated experimentally because they are much lower in energy than their other low-lying IPR isomers. © 2006 American Chemical Society.

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Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to lbscholars@cityu.edu.hk.

Citation Format(s)

Search for lowest-energy fullerenes : C 98 to C 110. / Shao, Nan; Gao, Yi; Yoo, Soohaeng et al.

In: Journal of Physical Chemistry A, Vol. 110, No. 24, 22.06.2006, p. 7672-7676.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review