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Vestnik Tomskogo Gosudarstvennogo Universiteta. Matematika i Mekhanika, 2021, Number 71, Pages 35–48
DOI: https://doi.org/10.17223/19988621/71/4
(Mi vtgu850)
 

This article is cited in 2 scientific papers (total in 2 papers)

MECHANICS

Rotations and vibrations of fullerenes in the molecular complex C$_{20}$@C$_{80}$

M. A. Bubenchikov, A. M. Bubenchikov, D. V. Mamontov

Tomsk State University, Tomsk, Russian Federation
Full-text PDF (895 kB) Citations (2)
References:
Abstract: The aim of this work is to apply classical mechanics to a description of the dynamic state of C$_{20}$@C$_{80}$ diamond complex. Endohedral rotations of fullerenes are of great interest due to the ability of the materials created on the basis of onion complexes to accumulate energy at rotational degrees of freedom. For such systems, a concept of temperature is not specified. In this paper, a closed description of the rotation of large molecules arranged in diamond shells is obtained in the framework of the classical approach. This description is used for C20@C80 diamond complex. Two different problems of molecular dynamics, distinguished by a fixing method for an outer shell of the considered bimolecular complex, are solved. In all the cases, the fullerene rotation frequency is calculated. Since a class of possible motions for a single carbon body (molecule) consists of rotations and translational displacements, the paper presents the equations determining each of these groups of motions. Dynamic equations for rotational motions of molecules are obtained employing the moment of momentum theorem for relative motions of the system near the fullerenes' centers of mass. These equations specify the operation of the complex as a molecular pendulum. The equations of motion of the fullerenes' centers of mass determine vibrations in the system, i.e. the operation of the complex as a molecular oscillator.
Keywords: nanomaterials, mathematical modeling, molecular dynamics, fullerenes, angular vibrations.
Funding agency Grant number
Russian Science Foundation 19-71-10049
The research is implemented at the expenses of the Russian Science Foundation (project No. 19-71-10049).
Received: 23.07.2020
Bibliographic databases:
Document Type: Article
UDC: 531.352
Language: Russian
Citation: M. A. Bubenchikov, A. M. Bubenchikov, D. V. Mamontov, “Rotations and vibrations of fullerenes in the molecular complex C$_{20}$@C$_{80}$”, Vestn. Tomsk. Gos. Univ. Mat. Mekh., 2021, no. 71, 35–48
Citation in format AMSBIB
\Bibitem{BubBubMam21}
\by M.~A.~Bubenchikov, A.~M.~Bubenchikov, D.~V.~Mamontov
\paper Rotations and vibrations of fullerenes in the molecular complex C$_{20}$@C$_{80}$
\jour Vestn. Tomsk. Gos. Univ. Mat. Mekh.
\yr 2021
\issue 71
\pages 35--48
\mathnet{http://mi.mathnet.ru/vtgu850}
\crossref{https://doi.org/10.17223/19988621/71/4}
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  • This publication is cited in the following 2 articles:
    Citing articles in Google Scholar: Russian citations, English citations
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    Вестник Томского государственного университета. Математика и механика
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    References:15
     
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