Mechanical Properties of CN 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 CN nanotubes (CNNTs) 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 CN nanotubes, CN nanobuds, and CNNTs 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 CNNTs (SWCNNTs) increased with diameter, irrespective of the chirality, and was higher in armchair SWCNNTs than in zigzag ones, unlike double-walled CNNTs. Besides, adding a second and then a third wall to SWCNNTs significantly improved their properties. In contrast, the properties of CN nanobuds produced by attaching an increasing number of C fullerenes gradually decreased. Moreover, considering CNNTs 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.