Graphene to Graphane: A Theoretical Study

TL;DR

This theoretical study investigates how hydrogen frustration affects the structure of graphane, revealing that perfect domains are unlikely and that frustration leads to membrane distortions.

Contribution

It introduces a combined extit{ab initio} and reactive molecular dynamics approach to analyze hydrogen frustration in graphane-like structures.

Findings

H frustration causes membrane shrinkage and corrugations

Large perfect graphane domains are unlikely to form

H frustrated domains are always present

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.