Generation and properties of nut graphs

zbMATH Open1468.05284arXiv1709.04254MaRDI QIDQ4956530FDOQ4956530

Authors: Kris Coolsaet, Patrick W. Fowler, Jan Goedgebeur 

Publication date: 2 September 2021

Abstract: A nut graph is a graph on at least 2 vertices whose adjacency matrix has nullity 1 and for which non-trivial kernel vectors do not contain a zero. Chemical graphs are connected, with maximum degree at most three. We present a new algorithm for the exhaustive generation of non-isomorphic nut graphs. Using this algorithm, we determined all nut graphs up to 13 vertices and all chemical nut graphs up to 22 vertices. Furthermore, we determined all nut graphs among the cubic polyhedra up to 34 vertices and all nut fullerenes up to 250 vertices. Nut graphs are of interest in chemistry of conjugated systems, in models of electronic structure, radical reactivity and molecular conduction. The relevant mathematical properties of chemical nut graphs are the position of the zero eigenvalue in the graph spectrum, and the dispersion in magnitudes of kernel eigenvector entries ($r$: the ratio of maximum to minimum magnitude of entries). Statistics are gathered on these properties for all the nut graphs generated here. We also show that all chemical nut graphs have $rge2$ and that there is at least one chemical nut graph with $r=2$ for every order $nge9$ (with the exception of $n=10$).

Full work available at URL: https://arxiv.org/abs/1709.04254

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Mathematics Subject Classification ID

Graphs and linear algebra (matrices, eigenvalues, etc.) (05C50) Graph algorithms (graph-theoretic aspects) (05C85)

Cited In (13)

• Charting the space of chemical nut graphs
• On 12-regular nut graphs
• Classification of cubic tricirculant nut graphs
• Vertex and edge orbits in nut graphs
• On singular signed graphs with nullspace spanned by a full vector: signed nut graphs
• Existence of regular nut graphs and the fowler construction
• On graphs isomorphic with their conduction graph
• Existence of regular nut graphs for degree at most 11
• No chemical graph on more than two vertices is nuciferous
• On nut and core singular fullerenes
• On circulant nut graphs
• Coalesced and embedded nut graphs in singular graphs
• Reconstruction from one labelled card and more

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