Thickness and in-plane elasticity of Graphane

FL Scarpa, Chowdhury R., S Adhikari

Research output: Contribution to journalArticle (Academic Journal)peer-review

24 Citations (Scopus)

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 contributionThickness and in-plane elasticity of Graphane
Original languageEnglish
Pages (from-to)2071 - 2074
JournalPhysics Letters A
Volume375
DOIs
Publication statusPublished - 2011

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