Skip to Main content Skip to Navigation
Journal articles

Mechanical Properties of C3N Nanotubes from Molecular Dynamics Simulation Studies

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 C 3 N nanotubes (C 3 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 3 N nanotubes, C 3 N nanobuds, and C 3 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 3 NNTs (SWC 3 NNTs) increased with diameter, irrespective of the chirality, and was higher in armchair SWC 3 NNTs than in zigzag ones, unlike double-walled C 3 NNTs. Besides, adding a second and then a third wall to SWC 3 NNTs significantly improved their properties. In contrast, the properties of C 3 N nanobuds produced by attaching an increasing number of C 60 fullerenes gradually decreased. Moreover, considering C 3 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.
Complete list of metadata

https://hal.univ-lorraine.fr/hal-03041957
Contributor : Maria Vanessa Fierro Pastor Connect in order to contact the contributor
Submitted on : Saturday, December 5, 2020 - 6:12:12 PM
Last modification on : Wednesday, November 3, 2021 - 7:09:46 AM
Long-term archiving on: : Saturday, March 6, 2021 - 6:30:40 PM

File

Salmankhani et al. - 2020 - Me...
Publication funded by an institution

Identifiers

Collections

Citation

Azam Salmankhani, Zohre Karami, Amin Hamed Mashhadzadeh, Mohammad Saeb, Vanessa Fierro, et al.. Mechanical Properties of C3N Nanotubes from Molecular Dynamics Simulation Studies. Nanomaterials, MDPI, 2020, 10 (5), pp.894. ⟨10.3390/nano10050894⟩. ⟨hal-03041957⟩

Share

Metrics

Record views

24

Files downloads

38