21-25 August 2012
Portorož, Slovenia
UTC timezone
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Fast Generation of Fullerenes

Presented by Mr. Jan GOEDGEBEUR
Type: Oral presentation

Content

We describe a new algorithm for the efficient generation of fullerenes. The algorithm generates all non-isomorphic fullerenes using the construction operations from [1]. We will describe the construction, provide details on the way isomorphism rejection is handled, and give some optimizations. Our implementation of this algorithm is more than 3 times faster than previous generators for fullerenes. Using this new generator we were able to enumerate all fullerenes up to 400 vertices. This also allowed us to determine the smallest fullerene that does not allow a face spiral code: it has 380 vertices (see [2]). [1] M. Hasheminezhad, H. Fleischner, and B.D. McKay. A universal set of growth operations for fullerenes. Chem. Phys. Lett., 464:118--121, 2008. [2] G. Brinkmann, J. Goedgebeur, and B.D. McKay. The smallest fullerene without a spiral. Chem. Phys. Lett., 522:54--55, 2012.

Place

Location: Portorož, Slovenia
Address: University of Primorska, Faculty of Tourism Studies, Obala 11a, SI-6320 Portorož - Portorose, Slovenia
Room: VP1

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