Computational Analysis of Strain-Induced Effects on the Dynamic Properties of C60 in Fullerite

A hybrid discrete-continuous physical and mathematical model is used to study what deformation characteristics cause the rolling effect of C60 fullerene in a fullerite crystal. The interaction of fullerene atoms with surrounding molecules is described using a centrally symmetric interaction potentia...

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Bibliographic Details
Published inCrystals (Basel) Vol. 12; no. 2; p. 260
Main Authors Lun-Fu, Aleksandr V., Bubenchikov, Alexey M., Bubenchikov, Mikhail A., Ovchinnikov, Vyacheslav A.
Format Journal Article
LanguageEnglish
Published Basel MDPI AG 01.02.2022
Subjects
Atoms & subatomic particles
Buckminsterfullerene
Carbon
Deformation
Deformation effects
Dynamic characteristics
Fullerenes
fullerite
intermolecular interaction
molecular crystals
Radiation
rotating fullerene
Strain analysis
strain rate
Translational motion
Velocity
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Summary:A hybrid discrete-continuous physical and mathematical model is used to study what deformation characteristics cause the rolling effect of C60 fullerene in a fullerite crystal. The interaction of fullerene atoms with surrounding molecules is described using a centrally symmetric interaction potential, in which the surrounding molecules are considered as a spherical surface of uniformly distributed carbon atoms. The rotational motion of fullerene is described by the Euler dynamic equations. The results of a numerical study of the influence of the rate, magnitude, and direction of strain on the dynamic characteristics of the rotational and translational motion of C60 fullerene in a crystalline fragment are presented.
ISSN:2073-4352
2073-4352
DOI:10.3390/cryst12020260