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Theoretical Predictions of Fullerene Stabilities

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Handbook of Fullerene Science and Technology

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Abstract

This chapter deals with computational and theoretical support to fullerene/nanocarbon research needed for interpretations, rationalizations, and generalizations of experimental results. In particular, predictions of various nanocarbon stabilities, or even populations, based on quantum-chemical and statistical-mechanical methods, are surveyed. The calculations are, with respect to high temperatures in fullerene electric-arc syntheses, frequently based on the Gibbs energy. Considerable thermal effects on the relative isomeric and nonisomeric populations thus revealed in the theoretical treatments originate, on molecular level, in a complex interplay between rotational, vibrational, electronic, relative potential-energy, symmetry, and chirality factors. The considered treatments are built upon a presumption of the (inter-isomeric) thermodynamic equilibrium; however, some kinetic and catalytic aspects are also included. The survey is focused on empty fullerenes, metallofullerenes, clusterfullerenes, and nonmetal endohedrals. The covered quantum-chemical treatments are the semiempirical, ab initio Hartree-Fock, density-functional theory, and perturbation approaches. The calculations have already yielded a reasonable computation-observation agreement for the isomeric systems with empty C76 till C96 cages, and mostly also when applied to metallofullerenes. This relatively large tested set supports the belief in still wider applicability of the Gibbs-energy calculations to basically all classes of nanocarbons. This chapter is complementary to this volume chapter Theoretical Prediction of Fullerene Reactivity.

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Acknowledgments

The reported research has been supported by the NSFC (21171061 & 51472095), the Program for Changjiang Scholars and Innovative Research Team in University (IRT1014); by the Czech Science Foundation/GACR (P208/10/1724); by the Charles University Centre of Advanced Materials/CUCAM (CZ.02.1.01/0.0/0.0/15-003/0000417); and by the MetaCentrum (LM2010005) and CERIT-SC (CZ.1.05/3.2.00/08.0144) computing facilities. An initial phase of the research line was supported by the Alexander von Humboldt-Stiftung and the Max-Planck-Institut fur Chemie (Otto-Hahn-Institut).

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Authors and Affiliations

  1. Huazhong University of Science and Technology, Wuhan, Hubei, China

    Zdenĕk Slanina

  2. Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University, Prague, Czech Republic

    Filip Uhlík

  3. Department of Chemistry and Biochemistry, University of Arizona, Tucson, AZ, USA

    Ludwik Adamowicz

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  1. Zdenĕk Slanina
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  2. Filip Uhlík
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  3. Ludwik Adamowicz
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Correspondence to Zdenĕk Slanina .

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Editors and Affiliations

  1. Huazhong University of Science and Technology, Wuhan, Hubei, China

    Xing Lu

  2. University of Tsukuba, Tsukuba, Ibaraki, Japan

    Takeshi Akasaka

  3. Huazhong University of Science and Technology, Wuhan, Hubei, China

    Zdeněk Slanina

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  1. School of Material Science and Engineering, Huazhong University of Science and Technology, Wuhan, PR China

    Zdeněk Slanina

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Slanina, Z., Uhlík, F., Adamowicz, L. (2022). Theoretical Predictions of Fullerene Stabilities. In: Lu, X., Akasaka, T., Slanina, Z. (eds) Handbook of Fullerene Science and Technology. Springer, Singapore. https://doi.org/10.1007/978-981-16-8994-9_23

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