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Skeletal Rearrangements of the C 240 Fullerene: Efficient Topological Descriptors for Monitoring Stone–Wales Transformations

Author

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  • Denis Sh. Sabirov

    (Laboratory of Mathematical Chemistry, Institute of Petrochemistry and Catalysis, Russian Academy of Sciences, 450075 Ufa, Russia)

  • Ottorino Ori

    (Actinium Chemical Research Institute, 00182 Rome, Italy)

Abstract

Stone–Wales rearrangements of the fullerene surface are an uncharted field in theoretical chemistry. Here, we study them on the example of the giant icosahedral fullerene C 240 to demonstrate the complex chemical mechanisms emerging on its carbon skeleton. The Stone–Wales transformations of C 240 can produce the defected isomers containing heptagons, extra pentagons and other unordinary rings. Their formations have been described in terms of (i) quantum-chemically calculated energetic, molecular, and geometric parameters; and (ii) topological indices. We have found the correlations between the quantities from the two sets that point out the role of long-range topological defects in governing the formation and the chemical reactivity of fullerene molecules.

Suggested Citation

  • Denis Sh. Sabirov & Ottorino Ori, 2020. "Skeletal Rearrangements of the C 240 Fullerene: Efficient Topological Descriptors for Monitoring Stone–Wales Transformations," Mathematics, MDPI, vol. 8(6), pages 1-18, June.
    • Handle: RePEc:gam:jmathe:v:8:y:2020:i:6:p:968-:d:370708
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    References listed on IDEAS

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    1. Ayako Hashimoto & Kazu Suenaga & Alexandre Gloter & Koki Urita & Sumio Iijima, 2004. "Direct evidence for atomic defects in graphene layers," Nature, Nature, vol. 430(7002), pages 870-873, August.
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    Cited by:

    1. Tomislav Došlić, 2020. "All Pairs of Pentagons in Leapfrog Fullerenes Are Nice," Mathematics, MDPI, vol. 8(12), pages 1-7, December.

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