Mechanical Properties of C3N Nanotubes from Molecular Dynamics Simulation Studies.

Azam Salmankhani,Vanessa Fierro,Alain Celzard,Mohammad Reza Saeb,Zohre Karami,Amin Hamed Mashhadzadeh

doi:10.3390/nano10050894

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 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.

Highlights

In recent decades, rapid progress has been made in the development of new classes of 2D and 1D materials, and these materials have entered almost all fields of science and technology
Ghorbanzadeh et al [16] used the density functional theory (DFT) to examine the mechanical properties of single and multi-layer graphene-like sheets based on group III nitrides and showed that adding layers to the studied surfaces could increase the elastic modulus of aluminum nitride (AlN) and boron nitride (BN) sheets, but not gallium nitride (GaN)
We examined the effect of point defects on the mechanical properties of SWC3NNTs. (10,10) armchair and (18,0) C3N nanotubes (C3NNTs) were selected and we modeled the defective samples with one and two vacancies as well as Stone–Wales defects

Summary

Introduction

Rapid progress has been made in the development of new classes of 2D and 1D materials, and these materials have entered almost all fields of science and technology. Metal oxide nanotubes and sheets including beryllium oxide (BeO), titanium oxide (TiO2), and zinc oxide (ZnO) [12,13,14,15], nitride-based sheets or tubular structures such as boron nitride (BN), gallium nitride (GaN), and aluminum nitride (AlN) [16,17,18], nanobuds [19,20,21], nanopeapods [22,23,24], etc., are worth citing Among these structures, nitrides have great potential in various applications according to the reports provided by numerous studies. Carbon-doped BNNTs had lower mechanical properties than pristine BNNTs in either zigzag or armchair configuration [26]

Objectives

Methods

Results

Conclusion