Recursive generation of IPR fullerenes

DOI10.1007/S10910-015-0513-7zbMATH Open1331.92167arXiv1501.02680OpenAlexW1825635583MaRDI QIDQ498482FDOQ498482

Brendan D. McKay, Jan Goedgebeur

Publication date: 28 September 2015

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

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.

Full work available at URL: https://arxiv.org/abs/1501.02680

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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)

Cites Work

• House of Graphs: a database of interesting graphs
• The Generation of Fullerenes
• Title not available (Why is that?)
• Numbers of faces in disordered patches
• Boundary uniqueness of fusenes
• Title not available (Why is that?)
• Isomorph-Free Exhaustive Generation
• Pentagon-hexagon-patches with short boundaries
• Title not available (Why is that?)
• Fullerenes with distant pentagons
• A constructive enumeration of nanotube caps
• The boundary and the shape of binary images

Cited In (5)

• Title not available (Why is that?)
• On correlation of hyperbolic volumes of fullerenes with their properties
• Exact square coloring of subcubic planar graphs
• Reducing an arbitrary fullerene to the dodecahedron
• Constructions of families of three-dimensional polytopes, characteristic patches of fullerenes, and Pogorelov polytopes

Uses Software

• House of Graphs
• plantri
• CaGe
• Buckygen

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