Paper detail

Elastic properties of graphene flakes: boundary effects and lattice vibrations

We present a calculation of the free energy, the surface free energy and the elastic constants ("Lam'e parameters" i.e, Poisson ratio, Young's modulus) of graphene flakes on the level of the density functional theory employing different standard functionals. We observe that the Lam'e parameters in small flakes can differ from the bulk values by 30% for hydrogenated zig-zag edges. The change results from the edge of the flake that compresses the interior. When including the vibrational zero point motion, we detect a decrease in the bending rigidity by ~26%. This correction is depending on the flake size, N, because the vibrational frequencies flow with growing N due to the release of the edge induced compression. We calculate Grueneisen parameters and find good agreement with previous authors.