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Mechanism of the motion of nanovehicles on hexagonal boron-nitride: A molecular dynamics study

Vaezi, M ; Sharif University of Technology | 2022

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  1. Type of Document: Article
  2. DOI: 10.1016/j.commatsci.2022.111317
  3. Publisher: Elsevier B.V , 2022
  4. Abstract:
  5. Nanocars have been proposed to transport nanomaterials on the surface. Study of the mechanism of the motion of nanocars has attracted a lot of interests due to the potential ability of these nano-vehicles in the construction of nanostructures with bottom-up approach. Using molecular dynamics simulations, we study the motion of two nano-vehicles named “Nanocar” and “Nanotruck” on hexagonal boron-nitride monolayer. The obtained results reveals that, boron-nitride is an appropriate option to obtain higher mobility of nanocars compared with metal substrates. Considering different temperatures reveals that nanocars start to move on the BN at 200 K, while long range motions are observed at 400 K and higher temperatures. The flexibility of Nanocar chassis wastes a portion of its energy and reduces its displacement range. The anomaly parameters show that C60, Nanocar and Nanotruck experience super-diffusive regime at 100 K and higher temperatures. Using diffusion coefficient and activation energy, rotational motion of the nanocars is evaluated. To accurately investigate the mechanism of nanocars motion, we find rotation of the wheels around their axles and the speed of Nanotruck in directions parallel and perpendicular to the chassis. The mentioned parameters indicate that wheel rolling mechanism is the minority mode of the nanocars motion and the translations commonly occur through sliding. At low temperatures, two stable configurations are found for the Nanocar, and reconfiguration is energetically possible at 200 K and higher temperatures. The results presented in this work are expected to facilitate the fabrication of nanostructures using molecular machines. © 2022 Elsevier B.V
  6. Keywords:
  7. Molecular dynamic simulation ; Surface diffusion ; Activation energy ; Automotive industry ; Boron nitride ; Chassis ; III-V semiconductors ; Nanostructures ; Nitrides ; Wheels ; Bottom up approach ; Dynamic studies ; Hexagonal boron-nitride ; High mobility ; Highest temperature ; Long range motion ; Metal substrate ; Nanocars ; Nanovehicles ; Potential ability ; Molecular dynamics
  8. Source: Computational Materials Science ; Volume 207 , 2022 ; 09270256 (ISSN)
  9. URL: https://www.sciencedirect.com/science/article/abs/pii/S0927025622001082