On the Limitation of Net Algorithm for Enumerating Isomeric Structures of Giant Fullerenes |
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| Authors: | Mitsuho Yoshida Takako Sugiki Eiji ૿ sawa |
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| Affiliation: | a Department of Knowledge-Based Information Engineering, Toyohashi University of Technology, Tempaku-cho, Toyohashi, Aichi-ken, Japan |
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| Abstract: | Application of our net algorithm to the generation of all possible IPR isomers for giant fullerenes Cn, n=102 to 120, missed nine out of 39,621 possible structures. Analysis revealed that the omission of too small and too large cap triangles was the reason. Within the range of fullerenes studied, the missed structures are of high-energy and do not affect the distribution of significantly low-energy isomers. |
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