Theoretical Investigation of the Intrinsic Mechanical Properties of Single- and Double-Layer Graphene

In this study, the Young's and flexural moduli of single- and double-layer graphene have been theoretically investigated using periodic boundary condition (PBC) density functional theory (DFT) with the PBE, HSE06(H), and M06L functionals in conjunction with the 6-31G* and the 3-21G basis sets. The unit-cell size and shape dependence as well as the directional dependencies of the mechanical properties have also been investigated. Additionally, the calculated stretching and flexural strain-stress curves are reported. Finally, finite-element simulations have been performed so as to find a homogeneous equivalent isotropic transverse material for single-layer graphene, in order to reproduce mechanical behavior in both tensile and bending solicitations.