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

Autor: Aleksandr V. Lun-Fu, Alexey M. Bubenchikov, Mikhail A. Bubenchikov, Vyacheslav A. Ovchinnikov
Jazyk: angličtina
Rok vydání: 2022
Předmět:
Zdroj: Crystals, Vol 12, Iss 2, p 260 (2022)
Druh dokumentu: article
ISSN: 2073-4352
DOI: 10.3390/cryst12020260
Popis: 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.
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