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چکیده
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Phagraphene (PhaG), a recently discovered carbon allotrope, deviates from graphene's honeycomb lattice by featuring a distinctive unit cell composed of 20 carbon atoms arranged in a pentagonal-hexagonal-heptagonal ring sequence. This unique structure imparts mechanical properties comparable to graphene. In this investigation, Molecular Dynamics simulations are employed to estimate the mechanical characteristics of both nanosheets and nanotubes in their pristine and defective states. The study delves into the impact of defects, by introducing two types of defects—vacancies and Stone-Wales defects—into these nanostructures. Among these, Type-1 vacancies and Type-2 and Type-3 Stone-Wales defects prove dominant. It is determined from the results that nanosheets exhibit an average elastic modulus of approximately 0.8 TPa and an ultimate strength of 95 GPa, demonstrating an anisotropic nature. Phagraphene nanotubes (PhaNT), modeled through the revolution of atomic Cartesian coordinates of nanosheets, display an elastic modulus close to 0.9 TPa and an ultimate strength of 250 GPa. Additionally, this study investigates the impact of temperature on the mechanical properties of Phagraphene nanostructures. The findings reveal that as the temperature increases, there is a decrease in the tensile strength of both nanosheets and nanotubes. This temperature-dependent behavior provides valuable insights into the thermal stability and performance of Phagraphene nanostructures, further contributing to our understanding of their mechanical response under varying environmental conditions. The precision of the results is observed when nanosheets, each comprising 2800 or more carbon atoms, and nanotubes, each composed of 4500 or more carbon atoms, undergo testing under a tensile strain rate of 109/s.
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