Mechanism of C₆₀ rotation and translation on hexagonal boron-nitride monolayer

Newly synthesized nanocars have shown great potential to transport molecular payloads. Since wheels of nanocars dominate their motion, the study of the wheels helps us to design a suitable surface for them. We investigated C₆₀ thermal diffusion on the hexagonal boron-nitride (h-BN) monolayer as the wheel of nanocars. We calculated C₆₀ potential energy variation during the translational and rotational motions at different points on the substrate. The study of the energy barriers and diffusion coefficients of the molecule at different temperatures indicated three noticeable changes in the C₆₀ motion regime. C₆₀ starts to slide on the surface at 30 K-40 K, slides freely on the boron-nitride monolayer at 100 K-150 K, and shows rolling motions at temperatures higher than 500 K. The anomaly parameter of the motion reveals that C₆₀ has a diffusive motion on the boron-nitride substrate at low temperatures and experiences superdiffusion with Levy flight motions at higher temperatures. A comparison of the fullerene motion on the boron-nitride and graphene surfaces demonstrated that the analogous structure of the graphene and hexagonal boron-nitride led to similar characteristics such as anomaly parameters and the temperatures at which the motion regime changes. The results of this study empower us to predict that fullerene prefers to move on boron-nitride sections on a hybrid substrate composed of graphene and boron-nitride. This property can be utilized to design pathways or regions on a surface to steer or trap the C₆₀ or other molecular machines, which is a step toward directional transportation at the molecular scale.