Mechanical Properties of C3N Nanotubes from Molecular Dynamics Simulation Studies

摘要

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