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

References in corpus (6)

• Electric Field Effect in Atomically Thin Carbon Films
• Control of graphene's properties by reversible hydrogenation
• Hydrogen on graphene: Electronic structure, total energy, structural distortions, and magnetism from first-principles calculations
• Gaps and tails in graphene and graphane
• In Search Of Graphane -- A two-dimensional hydrocarbon
• Graphene to Graphane: The Role of H Frustration in Lattice Contraction