Abstract
The thickness and in-plane mechanical properties (Young's, shear modulus, Poisson's ratios) of fully hydrogenated graphene (graphane) sheets are predicted using a molecular mechanics approach. The equilibrium lengths and bond angles distortions used for the graphane models are obtained from Density Functional Theory (DFT) simulations. Our models compare well with existing data on the uniaxial properties of graphane and graphene sheets from first principle and Molecular Dynamics (MD) simulations, highlight a special orthotropic mechanical behaviour for graphane, and identify thickness and shear stiness values which are peculiar of hydrogenated graphene
Translated title of the contribution | Thickness and in-plane elasticity of Graphane |
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Original language | English |
Pages (from-to) | 2071 - 2074 |
Journal | Physics Letters A |
Volume | 375 |
DOIs | |
Publication status | Published - 2011 |