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Mechanical Properties of C3N Nanotubes from Molecular Dynamics Simulation Studies

Faculty of Mechanical Engineering, K. N. Toosi University of Technology, P.O. Box 1969764499 Tehran, Iran
Center of Excellence in Electrochemistry, School of Chemistry, College of Science, University of Tehran, P.O. Box 14155-6455 Tehran, Iran
Department of Mechanical Engineering, Azadshahr Branch, Islamic Azad University, P.O. Box 49617-89985 Azadshahr, Iran
Department of Resin and Additives, Institute for Color Science and Technology, P.O. Box 16765-654 Tehran, Iran
Université de Lorraine, CNRS, IJL, 88000 Epinal, France
Authors to whom correspondence should be addressed.
Nanomaterials 2020, 10(5), 894;
Received: 18 April 2020 / Revised: 2 May 2020 / Accepted: 3 May 2020 / Published: 7 May 2020
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 C3N nanotubes (C3NNTs) 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 C3N nanotubes, C3N nanobuds, and C3NNTs 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 C3NNTs (SWC3NNTs) increased with diameter, irrespective of the chirality, and was higher in armchair SWC3NNTs than in zigzag ones, unlike double-walled C3NNTs. Besides, adding a second and then a third wall to SWC3NNTs significantly improved their properties. In contrast, the properties of C3N nanobuds produced by attaching an increasing number of C60 fullerenes gradually decreased. Moreover, considering C3NNTs 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. View Full-Text
Keywords: C3N nanotubes; molecular dynamics; mechanical properties; nanobuds; defects C3N nanotubes; molecular dynamics; mechanical properties; nanobuds; defects
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MDPI and ACS Style

Salmankhani, A.; Karami, Z.; Hamed Mashhadzadeh, A.; Saeb, M.R.; Fierro, V.; Celzard, A. Mechanical Properties of C3N Nanotubes from Molecular Dynamics Simulation Studies. Nanomaterials 2020, 10, 894.

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