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• W3101472251 abstract "We have investigated by means of ab initio 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 defect. 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." @default.
• W3101472251 created "2020-11-23" @default.
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• W3101472251 date "2011-05-23" @default.
• W3101472251 modified "2023-09-23" @default.
• W3101472251 title "Hydrogenated grain boundaries in graphene" @default.
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• W3101472251 doi "https://doi.org/10.1063/1.3592578" @default.
• W3101472251 hasPublicationYear "2011" @default.
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