Graphene to Graphane: A Theoretical Study

Abstract

Graphane is a two-dimensional system consisting of a single layer of fully saturated (sp${}^3$ hybridization) carbon atoms. In an ideal graphane structure C-H bonds exhibit an alternating pattern (up and down with relation to the plane defined by the carbon atoms). In this work we have investigated using \textit{ab initio} and reactive molecular dynamics simulations the role of H frustration (breaking the H atoms up and down alternating pattern) in graphane-like structures. Our results show that significant percentage of uncorrelated H frustrated domains are formed in the early stages of the hydrogenation process leading to membrane shrinkage and extensive membrane corrugations. These results also suggest that large domains of perfect graphane-like structures are unlikely to be formed, H frustrated domains are always present.

15 pages, 6 figures

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• First-principles study of two-dimensional van der Waals heterojunctions
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• A Systematic Study of Electronic Structure from Graphene to Graphane
• Strain engineering on graphene towards tunable and reversible hydrogenation
• Lattice thermal properties of Graphane: thermal contraction, roughness and heat capacity
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• Large Transport Gap Modulation in Graphene via Electric Field Controlled Reversible Hydrogenation
• Exciton Energy Spectra in Two-Dimensional Graphene Derivatives
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• Universal description of potential energy surface of interlayer interaction in two-dimensional materials by first spatial Fourier harmonics
• A Reactive Molecular Dynamics Study of Hydrogenation on Diamond Surfaces
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• Tunable effective masses of magneto-excitons in two-dimensional materials
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• Quantum Percolation Transition from Graphene to Graphane: Graph Theoretical Approach
• Graphene, Nobel Prize and All that Jazz
• Hydrogenation Dynamics of Twisted Carbon Nanotubes
• Hydrogenation of graphene in view of odd electrons correlation