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Rectilinear motion of carbon nanotube on gold surface

Kianezhad, M ; Sharif University of Technology | 2022

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  1. Type of Document: Article
  2. DOI: 10.1016/j.ijmecsci.2021.107026
  3. Publisher: Elsevier Ltd , 2022
  4. Abstract:
  5. For many years, it has been a significant concern for nanoscience researchers to synthesize nanomachines with steerable motion. Despite the notable number of studies on the motion of nanocars on a surface, the motion characteristics of carbon nanotubes received less attention. Remarkable features such as symmetry, strength, and stiffness made carbon nanotubes (CNTs) a proper option as wheels in the nanocars. In this paper, for the first time, the motion of carbon nanotube on a gold substrate and its advantages over previous wheels such as fullerene and p-carborane are investigated. We demonstrate that contrary to the other wheels, CNT moves in a directed path, making them an ideal option as the nanocars wheels. In this study, classical molecular dynamics (MD) simulations and potential energy analysis have been used to account for the effect of chirality, diameter, temperature, and length on the motion characteristics. The potential energy analysis is utilized to verify the results of the MD simulations. According to the MD simulations, the zigzag chirality shows the most directional motion due to the lower energy of the hexagonal faces over the gold surface, which is confirmed by the potential energy analysis. The diameter does not significantly affect the direction of motion. The effect of temperature has been explored, adjusting the temperature range from 5 to 600 K. The temperature rise results in overcoming the energy barriers against the rotation and changing direction frequently. Further study indicates that, while the carbon nanotubes tend to move perpendicular to their axis, the motion mechanism is more sliding than rolling. The length of the nanotube is another critical factor in the directionality of motion. The longer CNTs reveal more directional motion on the gold surface due to higher interaction with the substrate. Comparing the motion of CNT with C60 and p-carborane molecules suggests a more directed motion for CNT, while their displacement range is almost equal. The obtained results have provided insight into achieving a unidirectional motion for nanomachines and a basis for more comprehensive studies on nanotube-based nanocars. © 2021 Elsevier Ltd
  6. Keywords:
  7. Carbon nanotubes ; Chirality ; Energy management ; Gold ; Molecular physics ; Potential energy ; Quantum chemistry ; Stereochemistry ; Wheels ; Directional motion ; Energy analysis ; Gold substrates ; Gold surfaces ; Motion characteristics ; Nanocars ; Nanomachines ; P-carborane ; Rectilinear motion ; Strength and stiffness ; Molecular dynamics
  8. Source: International Journal of Mechanical Sciences ; Volume 217 , 2022 ; 00207403 (ISSN)
  9. URL: https://www.sciencedirect.com/science/article/abs/pii/S0020740321007098