Elasticity of the PCF-graphene-based single-layer and nanotubes performed by state-of-the-art of reactive classical molecular dynamics simulation method

TL;DR

This study uses advanced molecular dynamics simulations to investigate the mechanical properties of the novel PCF-graphene nanostructure, revealing high Young's modulus and anisotropic elastic behavior, which may inform future nanodevice development.

Contribution

First detailed mechanical analysis of PCF-graphene single-layer and nanotubes using state-of-the-art classical molecular dynamics simulations.

Findings

Young's modulus ranges from 5651.7 to 4328.6 GPa·Å for single-layer PCF-graphene.

Young's modulus for PCF-G-NTs varies between 1850.5 and 2603.3 GPa·Å.

Poisson's ratio is 0.20 and 0.48 for specific nanotube configurations.

Abstract

A novel two-dimensional carbon allotrope called PCF-graphene has been theoretically proposed. The development of its nanostructured morphology has arrangement a non-aromatic molecule cyclooctatetraene as a precursor (poly-cyclooctatetraene framework). This new carbon allotrope is purely sp2-hybridized carbon atoms. In the first-principles calculations, PCF-graphene are thermally, mechanically, and dynamically stable. With a finite thickness of 2.45{\AA}, PCF-graphene is a semiconductor with a direct band gap of 0.77 eV. Exhibits anisotropies in elastic properties, carrier mobility, and optical absorption. Despite having been proposed recently, the study of the mechanical properties of single-layer and nanotubes of PCF-graphene has not been developed yet. Thus, our motivation in this work is to study the mechanical properties of PCF-graphene single-layer and nanotubes. Using state-of-the-art of the fully atomistic classical molecular dynamics simulations method with the use of the interatomic potential ReaxFF implemented in the LAMMPs code, we intend to study the mechanical properties of PCF-graphene 1D and 2D. Our results showed that, the Young's Modulus for PCF-graphene single-layer for uniaxial strain in the x-direction ranges from 5651.7 - 4328.6 GPa.{\AA} and in the y-direction 2408.5 - 1934.4 GPa{\AA} . The Young's modulus of the PCF-G-NTs ((0,n) and (n,0)) are range 1850.5 - 2603.3 GPa{\AA} and, 386.25 - 1280.7 GPa{\AA}, respectively. The Poisson's coefficients value are 0.20 and 0.48 for PCF-G-NTs (6,0) and (0,7), respectively. We believe that the new results presented to the scientific community in nanoscience can contribute to a theoretical library for future applications of the PCF-graphene nanostructure in the sustained development of new electromechanical devices and new carbon-based materials.