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

• Published in: Journal of mathematical chemistry Vol. 59; no. 1; pp. 264 - 288
• Main Authors: Bille, Artur, Buchstaber, Victor, Spodarev, Evgeny
• Format: Journal Article
• Language: English
• Published: Cham Springer International Publishing 01.01.2021; Springer Nature B.V
• Subjects: Algorithms; Buckminsterfullerene; Chemistry; Chemistry and Materials Science; Classification; Cluster analysis; Clustering; Combinatorial analysis; Fullerenes; Graph theory; Isomers; Math. Applications in Chemistry; Mathematical analysis; Original Paper; Physical Chemistry; Programming languages; Quantum chemistry; Software; Stability criteria; Theoretical and Computational Chemistry; Fullerene; 92E10; Combinatorial isomer; Convex polytope; Eigenvalue; 05C90; Adjacency matrix; Primary: 52B12; Secondary: 05C10; Facet spectrum; Dual graph

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 pentagon...