Non-linear elastic response of fullerene balls under uniform and axial deformations

At present molecular dynamics (MD) simulations are the major tools used to investigate the mechanical behaviour of fullerenes. In this study, the energy changes of three fullerene balls, C₆₀, C₈₀ and C ₁₈₀, under uniform inflation/deflation and axial tension/compression, are investigated using the second-generation Brenner potential. The energy changes can be precisely described by a cubic function of the inflation/deflation strain or tension/compression deflection. A spherical shell, the continuum model of the fullerene balls, is established and analysed by means of non-linear elasticity theory. The results of calculations using this model are in good agreement with those of MD simulations. A regular non-linear pattern of energy change of fullerene balls subject to external loads is elucidated, and the possibility of applying continuum elasticity theories for studying shell-type nanostructures is demonstrated.