In the current study, the regime of motion of fullerene molecules on substrates with different shapes at a range of specific temperatures has been investigated. To do so, the potential energy of fullerene molecules was analyzed using the classical molecular dynamics method. C20, C36, C50, C60, C72, C76, C80, and C90 fullerene molecules were selected due to their spherical shapes with different sizes. In addition, to completely analyze the behavior of these molecules, different gold substrates, including flat, concave, the top side of the step (upward step), and the downside of the step (downward step) substrates, were considered. Specifying the regime of the motion at different temperatures is one of the main goals of this study. For this purpose, we have studied the translational and rotational motions of fullerene molecules independently. In the first step of the investigation, Lennard-Jones potential energy of fullerene molecules was calculated. Subsequently, the regime of motion of different fullerenes has been classified, based on their displacement and sliding velocity. Our findings indicated that C60 is appropriate in less than $$5\%$$
5
%
of the conditions. However, C20, C76 and C80 molecules were found to be appropriate candidates in most cases in different conditions while they were incompetent only in seven situations. As far as a straight-line movement is considered, the concave geometry demonstrated a better performance compared to the other substrates. In addition, C72 indicated less favorable performance concerning the range of movement and diffusion coefficients. All in all, our investigation helps to understand the performance of different fullerene molecules on gold substrates and find their probable application, especially as a wheel in nano-machine structures.
