Molecular Dynamics Simulation on Tensile Deformation of Graphene with Nanomeshes

Nanomeshes, introduced into the graphene sheet, are a very effective method to open up the band gap and thus to improve the electronic properties. In this paper, the deformation behaviors of graphene sheet with nanomeshes were simulated by Molecular Dynamics methods. It was found that the fracture stress and the corresponding strain depend on the radius of nanomeshes, which was further confirmed by analyzing the potential energy as well as radial distribution function. One intrinsic mechanism, based on the spatial configurations of carbon atoms, was suggested to reveal the distinct deformation behaviors. This will be helpful to design the next carbon-based materials in microelectronic devices.