Recursive generation of IPR fullerenes

Jan Goedgebeur*, Brendan D. McKay

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    17 Citations (Scopus)

    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.

    Original languageEnglish
    Pages (from-to)1702-1724
    Number of pages23
    JournalJournal of Mathematical Chemistry
    Volume53
    Issue number8
    DOIs
    Publication statusPublished - 13 Sept 2015

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