Journal of Mathematical Chemistry

, Volume 53, Issue 8, pp 1702–1724 | Cite as

Recursive generation of IPR fullerenes

Original Paper

Abstract

We describe a new construction algorithm for the recursive generation of all non-isomorphic IPR fullerenes. Unlike previous algorithms, the new algorithm stays entirely within the class of IPR fullerenes, that is: every IPR fullerene is constructed by expanding a smaller IPR fullerene unless it belongs to a limited class of irreducible IPR fullerenes that can easily be made separately. The class of irreducible IPR fullerenes consists of 36 fullerenes with up to 112 vertices and 4 infinite families of nanotube fullerenes. Our implementation of this algorithm is faster than other generators for IPR fullerenes and we used it to compute all IPR fullerenes up to 400 vertices.

Keywords

IPR fullerene Nanotube cap Fullerene patch Recursive construction Computation 

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Copyright information

© Springer International Publishing Switzerland 2015

Authors and Affiliations

  1. 1.Department of Applied Mathematics, Computer Science and StatisticsGhent UniversityGhentBelgium
  2. 2.Research School of Computer ScienceAustralian National UniversityCanberraAustralia

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