Ab initio calculations were made of the structural and electronic properties of hydrogenated graphene structures having distinct grain boundary defects. The total energy results revealed that the adsorption of a single H was more stable at defects. Further total energy calculations indicated that the adsorption of two H on two neighbor carbons, forming a basic unit of graphane, was more stable at the defect region. Therefore, it was expected that these extended defects would serve as a nucleation region for the formation of a narrow graphane strip embedded in the graphene region.

Hydrogenated Grain Boundaries in Graphene. W.H.Brito, R.Kagimura, R.H.Miwa: Applied Physics Letters, 2011, 98[2], 213107