most citedBand gaps and structural properties of graphene halides and their derivates: A hybrid functional study with localized orbital basis sets

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cond-mat.mtrl-sci2012★ 115 cited

Band gaps and structural properties of graphene halides and their derivates: A hybrid functional study with localized orbital basis sets

František Karlický, Radek Zbořil, Michal Otyepka

DFT calculations of the electronic structure of graphane and stoichiometrically halogenated graphene derivatives (fluorographene and other analogous graphene halides) show (i) loca…