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Numerical study of the chiral effect in C60 fullerite

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Abstract

The dynamics of a C60 fullerene located near the axis of rotation of a fullerite fragment of consisting of 63 fullerenes forming a face-centered cubic lattice has been studied numerically. The achiral molecule C60 under consideration has the highest symmetry in the fullerene family and is mathematically modeled as a discrete covalent molecule or as a spherical particle. This molecule rotates around its center of mass in a fullerite crystal with a frequency of about 100 GHz. Numerical study of C60 molecular rotators located in rotating reference frames was carried out using molecular dynamics methods, a hybrid discrete–continuous mathematical model, the Euler approach and the fourth order Runge–Kutta method for numerical solution of differential equations. A parametric study of the influence of the direction and frequency of rotation of a molecular cluster (up to 1 GHz) on the reorientation time and rotational dynamics of the fullerene molecule was carried out in the picosecond range (up to 10 ps). Chiral phenomena in the C60 molecular crystal and the logarithmic dependence of the reorientation time of C60 fullerene on the rotation period of the fullerite were discovered based on the results of numerical calculations.

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Acknowledgements

This research was funded by the Russian Science Foundation, Grant No. (21–71-10066).

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Authors and Affiliations

  1. LLC “Gazprom Transgaz Tomsk”, 9 Frunze St., Tomsk, Russia, 634029

    Vladislav I. Borodin

  2. Department of Theoretical Mechanics, National Research Tomsk State University, 36 Lenin Ave., Tomsk, Russia, 634050

    Mikhail A. Bubenchikov & Alexey M. Bubenchikov

  3. Department of Physical and Computational Mechanics, National Research Tomsk State University, 36 Lenin Ave., Tomsk, Russia, 634050

    Vyacheslav A. Ovchinnikov

Authors
  1. Vladislav I. Borodin
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  2. Mikhail A. Bubenchikov
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  3. Alexey M. Bubenchikov
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  4. Vyacheslav A. Ovchinnikov
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Correspondence to Vyacheslav A. Ovchinnikov.

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Borodin, V.I., Bubenchikov, M.A., Bubenchikov, A.M. et al. Numerical study of the chiral effect in C60 fullerite. Indian J Phys (2024). https://doi.org/10.1007/s12648-024-03215-2

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