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, <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="13538_2025_1893_Article_IEq1.gif" Format="GIF" Height="14" Rendition="HTML" Resolution="72" Type="Linedraw" Width="111" /> </InlineMediaObject> <EquationSource Format="TEX">$\nu = 0.86-0.98$</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mi>ν</mi> <mo>=</mo> <mn>0.86</mn> <mo>-</mo> <mn>0.98</mn> </mrow> </math></EquationSource> </InlineEquation>, and for Sun-CNT, <InlineEquation ID="IEq2"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="13538_2025_1893_Article_IEq2.gif" Format="GIF" Height="14" Rendition="HTML" Resolution="72" Type="Linedraw" Width="111" /> </InlineMediaObject> <EquationSource Format="TEX">$\nu = 1.34-1.64$</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mi>ν</mi> <mo>=</mo> <mn>1.34</mn> <mo>-</mo> <mn>1.64</mn> </mrow> </math></EquationSource> </InlineEquation>. 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.

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

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发表日期：

2025年9月9日

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Reza Kalami,
J. M. De Sousa,
Seyed Ahmad Ketabi

摘要

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, $\nu = 0.86-0.98$ $ν = 0.86 - 0.98$ , and for Sun-CNT, $\nu = 1.34-1.64$ $ν = 1.34 - 1.64$ . 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.