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Hydrogen adatom interaction on graphene: A first principles study

TitleHydrogen adatom interaction on graphene: A first principles study
Publication TypeJournal Article
Year of Publication2018
AuthorsZhang, W, Lu, WC, Zhang, HX, Ho, KM, Wang, CZ
JournalCarbon
Volume131
Pagination137-141
Date Published05
Type of ArticleArticle
ISBN Number0008-6223
Accession NumberWOS:000428133500018
KeywordsAdatom interaction energy, adsorption, atomic-hydrogen, Carbon, chemistry, diffusion, distortion, Electron localization, graphite surface, Hydrogen adsorption on graphene, lattice, Magnetic moment, Materials Science, plane, recombination
Abstract

Interaction between two hydrogen adatoms on graphene was studied by first-principles calculations. We showed that there is an attraction between two H adatoms on graphene. However, the strength of interaction between two hydrogen adatoms and magnetic properties of graphene are strongly dependent on the residence of the two adatoms on the graphene sublattices. Hydrogen adatoms introduce lattice distortion and electron localization in graphene which mediate the attractive interaction between the two H adatoms. (c) 2018 Published by Elsevier Ltd.

DOI10.1016/j.carbon.2018.01.096
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