Motion of nanovehicles on pristine and vacancy-defected silicene: implications for controlled surface motion†

Understanding the motion of surface-rolling nanomachines has attracted lots of attention in recent studies, due to their ability in carrying molecular payloads and nanomaterials on the surface. Controlling the surface motion of these nanovehicles is beneficial in the fabrication of nano-transportation systems. In the present study, molecular dynamics (MD) simulations alongside the potential energy analysis have been utilized to investigate the motion of C₆₀ and C₆₀-based nanovehicles on the silicene monolayer. Nano-machine simulations are performed using molecular mechanic forcefield. Compared with graphene and hexagonal boron-nitride, the molecules experience a higher energy barrier on the silicene, which leads to a lower diffusion coefficient and higher activation energy of C₆₀ and nanomachines. Overcoming the maximum energy barrier against sliding motion is more probable at higher temperatures where the nanomachines receive higher thermal energy. After evaluating the motion of molecules around local vacancies, we introduce a nanoroad structure that can restrict surface motion. The motion of C₆₀ and nanovehicles over the surface is limited to the width of nanorods up to a certain temperature. To increase the controllability of the motion, a thermal gradient has been applied to the surface and the molecules move toward the lower temperature regions, where they find lower energy levels. Comparing the results of this study with other investigations regarding the surface motion of molecules on boron-nitride and graphene surfaces brings forth the idea of controlling the motion by silicene-based hybrid substrates, which can be further investigated.