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• W2557010644 abstract "Motivation. Novel carbon allotropes, with finite molecular structure, including spherical fullerenes are nowadays currently produced and investigated. The Kekule structure count and permanent of the adjacency matrix of these molecules are related to structural parameters involving the presence of contiguous pentagons. The close relationship between these parameters suggests considering also their quotients. Method. Both single– and complete–linkage cluster analyses of the structural parameters allow classifying these parameters. PCA (principal component analysis) of the structural parameters and the cluster analyses of the fullerenes permits classifying these molecules. Results. Cluster analysis provides a binary taxonomy of the structural parameters that separates first the r–r/p from the p–q–q/p parameters. PCA clearly distinguishes five classes of fullerenes. The cluster analysis of fullerenes is in agreement with the PCA classification. Conclusions. Cluster analysis shows that the greatest similarity is between the q–q/p and r–r/p pairs of parameters. Split decomposition indicates a spurious relationship resulting from base composition effects. PCA provides five orthogonal factors F1–F5. The use of F1 gives an error of 28%. The use F1 and F2 decreases the error to 2%. PCA groups the fullerenes in five classes. Some fullerenes with different numbers of atoms belong to the same class, while some fullerene isomers are members of different classes." @default.
• W2557010644 created "2016-11-30" @default.
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• W2557010644 date "2003-01-01" @default.
• W2557010644 modified "2023-09-23" @default.
• W2557010644 title "Principal Component Analysis of New Structural Parameters for Fullerenes" @default.
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