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Mechanical Properties of C3N Nanotubes from Molecular Dynamics Simulation Studies

Abstract : Although the properties of carbon nanotubes (CNTs) are very well-known and are still extensively studied, a thorough understanding of other carbon-based nanomaterials such as C 3 N nanotubes (C 3 NNTs) is still missing. In this article, we used molecular dynamics simulation to investigate the effects of parameters such as chirality, diameter, number of walls, and temperature on the mechanical properties of C 3 N nanotubes, C 3 N nanobuds, and C 3 NNTs with various kinds of defects. We also modeled and tested the corresponding CNTs to validate the results and understand how replacing one C atom of CNT by one N atom affects the properties. Our results demonstrate that the Young's modulus of single-walled C 3 NNTs (SWC 3 NNTs) increased with diameter, irrespective of the chirality, and was higher in armchair SWC 3 NNTs than in zigzag ones, unlike double-walled C 3 NNTs. Besides, adding a second and then a third wall to SWC 3 NNTs significantly improved their properties. In contrast, the properties of C 3 N nanobuds produced by attaching an increasing number of C 60 fullerenes gradually decreased. Moreover, considering C 3 NNTs with different types of defects revealed that two-atom vacancies resulted in the greatest reduction of all the properties studied, while Stone-Wales defects had the lowest effect on them.
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Contributor : Maria Vanessa Fierro Pastor Connect in order to contact the contributor
Submitted on : Saturday, December 5, 2020 - 6:12:12 PM
Last modification on : Thursday, August 4, 2022 - 5:18:43 PM
Long-term archiving on: : Saturday, March 6, 2021 - 6:30:40 PM


Salmankhani et al. - 2020 - Me...
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Azam Salmankhani, Zohre Karami, Amin Hamed Mashhadzadeh, Mohammad Reza Saeb, Vanessa Fierro, et al.. Mechanical Properties of C3N Nanotubes from Molecular Dynamics Simulation Studies. Nanomaterials, 2020, 10 (5), pp.894. ⟨10.3390/nano10050894⟩. ⟨hal-03041957⟩



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