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Programmable Transport of C60 by Straining Graphene Substrate by Mehran Vaezi; Hossein Nejat Pishkenari; Mohammad Reza Ejtehadi is a Materials Science article available to read on EtoBox.

What is Programmable Transport of C60 by Straining Graphene Substrate about?

Controlling the maneuverability of nanocars and molecular machines on the surface is essential for the targeted transportation of materials and energy at the nanoscale. Here, we evaluate the motion of fullerene, as the most popular candidate for use as a nanocar wheel, on the graphene nanoribbons with strain gradients based on molecular dynamics (MD), and theoretical approaches. The strain of the examined substrates linearly decreases by 20%, 16%, 12%, 8%, 4%, and 2%. MD calculations were performed with the open source LAMMPS solver. The essential physics of the interactions is captured by Lennard-Jones and Tersoff potentials. The motion of C60 on the graphene nanoribbon is simulated in canonical ensemble, which is implanted by using a Nose−Hoover thermostat. Since the potential energy of C60 is lower on the unstrained end of nanoribbons, this region is energetically more favorable for the molecule. As the strain gradient of the surface increases, the trajectories of the motion and the C60 velocity indicate more directed movements along the gradient of strain on the substrate. Based on the theoretical relations, it was shown that the driving force and diffusion coefficient of the C

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Author

Mehran Vaezi; Hossein Nejat Pishkenari; Mohammad Reza Ejtehadi

Publisher

American Chemical Society (ACS)

Published

2023

Language

EN

Field

Materials Science (Physical Sciences)