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The authors perform a density functional theory study of the effects of oxygen adsorption on the structural and electronic properties of Gr/Co(0001) and Gr/Co/Ir(111) interfaces. In both interfaces, the graphene-Co distance increases with increasing O concentration. The oxygen intercalation effectively decreases the electronic interaction, preventing the hybridization of graphene states with Co d orbitals, hence (partly) restoring the typical Dirac cone of pristine graphene. In the case of graphene/Co 1ML/Ir(111), which presents a moiré pattern, the interplay between the O distribution and the continuous change of the graphene-Co registry can be used to tune graphene corrugation and electronic properties. The computed electronic properties are in very good agreement with previously reported angle-resolved photoemission spectroscopy and photoemission electron microscopy measurements for Gr/Co(0001).
Dario A. Leon, Andrea Ferretti, Daniele Varsano, Elisa Molinari, and Claudia Cardoso Phys. Rev. Materials 6, 064004
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