Recursive generation of IPR fullerenes

DOI10.1007/S10910-015-0513-7MaRDI QIDQ498482zbMATH OpenOpenAlexFDO

Authors Jan Goedgebeur, Brendan D. McKay

Publication date 28 September 2015

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1501.02680, https://lirias.kuleuven.be/handle/123456789/681524

zbMATH Keywords

computationrecursive constructionfullerene patchIPR fullerenenanotube cap

Mathematics Subject Classification ID

Applications of graph theory (05C90) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

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 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.

Recommendations

• PentHex puzzles. A reliable and efficient top-down approach to fullerene-structure enumeration
• PI, Szeged and revised Szeged indices of IPR fullerenes
• The Fedorov algorithm revised
• scientific article; zbMATH DE number 1522752
• Reducing an arbitrary fullerene to the dodecahedron

Cites work

• scientific article; zbMATH DE number 50175 (Why is no real title available?)
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• Numbers of faces in disordered patches
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Cited in

(7)

• On correlation of hyperbolic volumes of fullerenes with their properties
• Reducing an arbitrary fullerene to the dodecahedron
• The Fedorov algorithm revised
• scientific article; zbMATH DE number 1522752 (Why is no real title available?)
• PI, Szeged and revised Szeged indices of IPR fullerenes
• Constructions of families of three-dimensional polytopes, characteristic patches of fullerenes, and Pogorelov polytopes
• Exact square coloring of subcubic planar graphs

Describes a project that uses

Uses Software

• House of Graphs
• plantri
• CaGe
• Buckygen

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