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Spin-orbit coupling in methyl-functionalized graphene

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Zollner, Klaus ; Frank, Tobias ; Irmer, Susanne ; Gmitra, Martin ; Kochan, Denis ; Fabian, Jaroslav
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Date of publication of this fulltext: 28 Nov 2016 14:14


We present first-principles calculations of the electronic band structure and spin-orbit effects in graphene functionalized with methyl molecules in dense and dilute limits. The dense limit is represented by a 2 x 2 graphene supercell functionalized with one methyl admolecule. The calculated spin-orbit splittings are up to 0.6 meV. The dilute limit is deduced by investigating a large, 7 x 7, ...


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