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 C-60 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 C-60 fullerene in a crystalline fragment are presented.

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This study uses a hybrid discrete-continuous physical and mathematical model to investigate the deformation characteristics that cause the rolling effect of C-60 fullerene in a fullerite crystal. The interaction between fullerene atoms and surrounding molecules is described using a centrally symmetric interaction potential, where the surrounding molecules are considered as a spherical surface with uniformly distributed carbon atoms. The rotational motion of the fullerene is described by the Euler dynamic equations. The numerical study presents the results of the influence of strain rate, magnitude, and direction on the dynamic characteristics of the rotational and translational motion of C-60 fullerene in a crystalline fragment.