RUS  ENG
Full version
JOURNALS // Vestnik Tomskogo Gosudarstvennogo Universiteta. Matematika i Mekhanika // Archive

Vestn. Tomsk. Gos. Univ. Mat. Mekh., 2021 Number 71, Pages 35–48 (Mi vtgu850)

This article is cited 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

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.

UDC: 531.352

Received: 23.07.2020

DOI: 10.17223/19988621/71/4



Bibliographic databases:


© Steklov Math. Inst. of RAS, 2024