Elasticity of Irida-graphene-based and Sun-graphene-based nanotubes: A study by fully atomistic reactive classical molecular dynamics simulations

TL;DR

This study uses atomistic molecular dynamics simulations to explore the elastic properties of novel Irida-graphene and Sun-graphene nanotubes, revealing their flexibility and mechanical characteristics at room temperature.

Contribution

It is the first to investigate the elastic properties of Irida-graphene and Sun-graphene nanotubes using reactive molecular dynamics simulations.

Findings

Irida-CNTs are more flexible with higher strain rates.

Young's modulus for Irida-CNTs ranges from 640.34 GPa to 825.00 GPa.

Young's modulus for Sun-CNTs ranges from 200.44 GPa to 472.84 GPa.

Abstract

In this work, we present a theoretical investigation of the elasticity properties of new exotic carbon allotropes studied recently called Irida-graphene and Sun-graphene. The Irida-graphene is a new 2D all-sp2 carbon allotrope composed of fused rings containing 3-6-8 carbon atoms. However, The Sun-graphene is a new carbon allotrope analogous to graphene, has a semi-metal nanostructure and presents two Dirac cones in its band structure. Despite being theoretically studied in single-layer (2D), no study of the elastic properties of Irida-graphene-based nanotubes (Irida-CNTs) and Sun-graphene-based nanotubes (Sun-CNTs) has not been studied yet. Thus, we seek to investigate the elastic properties of nanotubes of these new exotic allotropes of carbon in quasi-one-dimensional geometry (1D), nanotubes for different chiralities, diameters and lengths at room temperature. For the development of the theoretical investigation of the elasticity of the Irida-CNTs and Sun-CNTs, we developed a fully reactive (ReaxFF) atomistic classical molecular dynamics simulation method. Our theoretical results obtained in the computational simulations show that the Irida-CNTs nanotubes behave as flexible nanostructure and have a slightly higher value of strain rate than Sun-CNTs. The values of Young's modulus for Irida-CNTs are slightly larger range (640.34 GPa - 825.00 GPa), while the Young's Modulus range of Sun-CNTs is 200.44 GPa - 472.84 GPa, the lower values than those presented for conventional carbon nanotubes (CNT). These findings provide insights into the mechanical behavior of Irida-CNTs and Sun-CNTs and their potential applications in nanoscale devices.