Elasticity of Irida-Graphene-Based and Sun-Graphene-Based Nanotubes: A Study by Fully Atomistic Reactive Classical Molecular Dynamics Simulations

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. Despite being theoretically studied in single-layer (2D), a study of the elastic properties of Irida-CNTs and Sun-CNTs has not yet been performed. 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. Our theoretical results obtained in the computational simulation show that the values of Young’s modulus for Irida-CNTs are in a 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, lower values than those presented for conventional carbon nanotubes (CNTs). Our results also show the magnitude of Poisson’s ratio for Irida-CNTs and Sun-CNTs from the relative of nanotube bending and stretch, where the Poisson’s ratios are positive. For Irida-CNT, \(\nu = 0.86-0.98\), and for Sun-CNT, \(\nu = 1.34-1.64\). This tunability of Poisson’s ratio can be exploited in the design of nanotube-derived composites, artificial muscles, gaskets, and chemical and mechanical sensors. These findings provide insights into the nanomechanical behavior of Irida-CNTs and Sun-CNTs and their potential applications in nanoscale devices.