Thickness and in-plane elasticity of graphane

Scarpa, F., Chowdhury, R. and Adhikari, S. (2011) Thickness and in-plane elasticity of graphane. Physics Letters A, 375(20), pp. 2071-2074. (doi: 10.1016/j.physleta.2011.03.050)

Abstract

The thickness and in-plane mechanical properties (Youngʼs, shear modulus, Poissonʼs 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 stiffness values which are peculiar of hydrogenated graphene.

• Item Type: Articles
• Status: Published
• Refereed: Yes
• Glasgow Author(s) Enlighten ID: Adhikari, Professor Sondipon
• Authors: Scarpa, F., Chowdhury, R., and Adhikari, S.
• College/School: College of Science and Engineering > School of Engineering > Infrastructure and Environment
• Journal Name: Physics Letters A
• Publisher: Elsevier BV
• ISSN: 0375-9601
• ISSN (Online): 1873-2429