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

Nan Shao; Yi Gao; Soohaeng Yoo; Wei An; Xiao Cheng Zeng

doi:10.1021/jp0624092

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

Nan Shao, Yi Gao, Soohaeng Yoo, Wei An, Xiao Cheng Zeng

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

56 Citations (Scopus)

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.

Original language	English
Pages (from-to)	7672-7676
Journal	The Journal of Physical Chemistry A
Volume	110
Issue number	24
DOIs	https://doi.org/10.1021/jp0624092
Publication status	Published - 22 Jun 2006
Externally published	Yes

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@article{3f097855434444a8be7056ab2dd4087c,

title = "Search for lowest-energy fullerenes: C 98 to C 110",

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. {\textcopyright} 2006 American Chemical Society.",

author = "Nan Shao and Yi Gao and Soohaeng Yoo and Wei An and Zeng, {Xiao Cheng}",

note = "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 [email protected].",

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TY - JOUR

T1 - Search for lowest-energy fullerenes

T2 - C 98 to C 110

AU - Shao, Nan

AU - Gao, Yi

AU - Yoo, Soohaeng

AU - An, Wei

AU - Zeng, Xiao Cheng

N1 - 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 [email protected].

PY - 2006/6/22

Y1 - 2006/6/22

N2 - 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.

AB - 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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U2 - 10.1021/jp0624092

DO - 10.1021/jp0624092

M3 - RGC 21 - Publication in refereed journal

SN - 1089-5639

VL - 110

SP - 7672

EP - 7676

JO - The Journal of Physical Chemistry A

JF - The Journal of Physical Chemistry A

IS - 24

ER -