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

Abstract

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.

Keywords

• molecular crystals
• rotating fullerene
• fullerite
• intermolecular interaction
• strain rate