Mechanical Properties of C₃N Nanotubes from Molecular Dynamics Simulation Studies

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.