Hydrogenated grain boundaries in graphene

Details Hydrogenated grain boundaries in graphene Hydrogenated grain boundaries in graphene

2011-03-22

arxiv.org/abs/1103.4315v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

Scientific paper

We have investigated by means of first principles calculations the structural and electronic properties of hydrogenated graphene structures with distinct grain boundary defects. Our total energy results reveal that the adsorption of a single H is more stable at grain boundary defect. The electronic structure of the grains boundaries upon hydrogen adsorption have been examined. Further total energy calculations indicate that the adsorption of two H on two neighbor carbons, forming a basic unit of graphane, is more stable at the defect region. Therefore, we expect that these extended defects would work as a nucleation region for the formation of a narrow graphane strip embedded in graphene region.

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