Investigation into thermally activated migration of fullerene-based nanocars

The rotational and translational motion of nanocars and nanotrucks as well as their motion regimes at different temperatures are investigated. In recent years, few similar types of molecular machines have been simulated. In contrast to previous studies which have used the Rigid-Body Molecular Dynamics (RB MD) method, an all-atom model and classic atomistic dynamics have been employed in this paper to achieve better accuracy. Our results demonstrated that the flexibility of the chassis and its attachment to the gold surface play important roles in the motion of a nanocar. In fact, a heavier and more flexible nanocar chassis reduces its speed compared to a nanotruck. In addition, simulations results are compared with available data from experimental studies done in recent years, and an acceptable agreement between the simulation results and experiments was observed. It was found that both molecules have three different regimes of motion, and the translational and rotational motion are not correlated. Results of this paper increase the knowledge and understanding of thermally-driven fullerene-based nanocars, and can be used to help design nanomachines with high controllability and maneuverability.