Unidirectional Motion of C60-based Nanovehicles Using Hybrid Substrates with Temperature Gradient

Abstract The synthesis of nanocar structures proposes the idea of transporting payloads on the surface. To eliminate the concern of diffusive surface motion of nanocars, in this study, we evaluate the motion of C60 and C60-based nanovehicles on graphene, and hexagonal boron-nitride (BN) surfaces using molecular dynamics simulations and potential energy analysis. Utilizing the graphene-hBN hybrid substrate, it has been indicated that C60 is more stable on boron-nitride impurity regions in the graphene substrate and an energy barrier restricts the motion to the boron-nitride impurity. Increasing the temperature causes the molecule to overcome the energy barrier frequently. A nanoroad of boron-nitride with graphene sideways is designed to confine the surface motion of C60 and nanovehicles at 300 K. As expected, the motion of all surface molecules is limited to the boron-nitride nanoroads. Although the motion is restricted to the boron-nitride nanoroad, the diffusive motion is still noticeable in lateral directions. To obtain the unidirectional motion for C60 and nanocars on the surface, a temperature gradient is applied to the surface. The unidirectional transport to the regions with a lower temperature of the nanoroad occurs in a short period of time, due to the lower energies of molecules on the colder parts.