Exploring the Elastic Properties and Fracture Patterns of Me-Graphene Monolayers and Nanotubes through Reactive Molecular Dynamics Simulations

Me-graphene (MeG) is a novel two-dimensional (2D) carbon allotrope. It is composed of sp$^2$- and sp$^3$-hybridized carbon atoms assembled topologically from C$-$(C$_3$H$_2$)$_4$ molecules. Due to its attractive electronic and structural properties, it is important to study the mechanical behavior of MeG in its monolayer and nanotube topologies. In this work, we carried out fully atomistic reactive molecular dynamics simulations using the ReaxFF force field to investigate their mechanical properties and fracture patterns. Our results indicate that Young's modulus of MeG monolayers is about 511 GPa and in the range of 583-664 GPa for the nanotubes investigated here. Moreover, MeG monolayers exhibit a direct transition from elastic to complete fracture under critical strain without a plastic regime, while MeG nanotubes show an extended flat plastic regime before total fracture.