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, κ, by ∼26%. The vibrational frequencies flow with growing N due to the release of the edge-induced compression. We calculate the corresponding Grüneisen parameters and find good agreement with previous authors.
Elastic properties of graphene flakes: boundary effects and lattice vibrations
S. Bera, A. Arnold, F. Evers, R. Narayanan, P. Woelfle
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|Datum:||23 March 2010|