Magnetism in graphene induced by hydrogen adsorbates

Ž. Šljivančanin, R. Balog, L. Hornekær

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Abstract

Applying density functional theory we studied magnetism in partially hydrogenated graphene. We demonstrated that the difference in the number of H atoms adsorbed on two graphene sublattices η can be used as a parameter to predict stability of hydrogen structures on graphene. All favorable structures with even number of H atoms are non-magnetic, with η equal to zero. Favorable structures with odd number of H adsorbates have η equal to one, giving rise to a total magnetic moment of 1 . Structures with higher η, including recently proposed graphone, are thermodynamically unfavorable and kinetically unstable at room temperature.
Original languageEnglish
JournalChemical Physics Letters
Volume541
Pages (from-to)70-74
Number of pages5
ISSN0009-2614
DOIs
Publication statusPublished - 10 Jul 2012

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