Hydrogenated grain boundaries in graphene

Abstract

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.

References in corpus (8)

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• The electronic properties of graphene
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Cited by in corpus (6)

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• Interfaces between buckling phases in Silicene: Ab initio density functional theory calculations
• Grain boundary-induced variability of charge transport in hydrogenated polycrystalline graphene
• Metallic nanolines ruled by grain boundaries in graphene: an ab initio study
• Limits of Lateral Expansion in Two-Dimensional Materials with Line Defects
• First Principles Study of Electronic Structure and Transport in Graphene Grain Boundaries