Spectral clustering of combinatorial fullerene isomers based on their facet graph structure

DOI10.1007/S10910-020-01193-4zbMATH Open1466.92245arXiv1910.00846OpenAlexW2977256489MaRDI QIDQ830874FDOQ830874

Authors: Artur Bille, V. M. Buchstaber, Evgeny Spodarev Edit this on Wikidata

Publication date: 10 May 2021

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

Abstract: After Curl, Kroto and Smalley were awarded 1996 the Nobel Prize in chemistry, fullerenes have been subject of much research. One part of that research is the prediction of a fullerene's stability using topological descriptors. It was mainly done by considering the distribution of the twelve pentagonal facets on its surface, calculations mostly were performed on all isomers of $C_{40},C_{60}$ and $C_{80}$. This paper suggests a novel method for the classification of combinatorial fullerene isomers using spectral graph theory. The classification presupposes an invariant scheme for the facets based on the Schlegel diagram. The main idea is to find clusters of isomers by analyzing their graph structure of hexagonal facets only. We also show that our classification scheme can serve as a formal stability criterion, which became evident from a comparison of our results with recent quantum chemical calculations. We apply our method to classify all isomers of $C_{60}$ and give an example of two different cospectral isomers of $C_{44}$. Calculations are done with MATLAB. The only input for our algorithm is the vector of positions of pentagons in the facet spiral. These vectors and Schlegel diagrams are generated with the software package Fullerene.

Full work available at URL: https://arxiv.org/abs/1910.00846

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zbMATH Keywords

adjacency matrixeigenvalueconvex polytopedual graphfullerene\(C_{60}\)combinatorial isomerfacet spectrum

Mathematics Subject Classification ID

Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10) Chemical graph theory (05C92)

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Cited In (1)

• Complexity, spanning trees and relative energies in fullerene isomers

Uses Software

• Matlab
• House of Graphs
• Fullerene

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