Abstract
We present a phenomenological theory together with explicit calculations of the electronic ground-state energy, the surface contribution, and the elastic constants (“Lamé 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 Lamé parameters in small flakes can differ from the bulk values by 30% for hydrogenated zigzag 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 . The vibrational frequencies flow with growing due to the release of the edge-induced compression. We calculate the corresponding Grüneisen parameters and find good agreement with previous authors.
7 More- Received 23 March 2010
DOI:https://doi.org/10.1103/PhysRevB.82.195445
©2010 American Physical Society