Ab initio investigations of Fe(110)/graphene interfaces.

Interfacial bonding of three different semi-coherent bcc-Fe(110)/graphene interfaces is investigated using the plane-wave pseudopotential method within density functional theory. The analysis of bond lengths, charge densities, charge transfer, magnetic moments and densities of states shows that interfacial adhesion can be understood from the electronic structure. Graphene is considered on Fe(110) surfaces as well as embedded in (110) planes of bulk Fe. Moreover, the influence of single vacancies in graphene is studied in case of graphene on the Fe(110) surfaces. It is found that a single vacancy in graphene leads to a strong increase of interfacial adhesion. The most important contribution to the adhesion is covalent bonding with hybridization of Fe states and C states which is most pronounced for neighboring atoms of the vacancy. [Display omitted] • bcc-Fe(110)/graphene interfaces exhibit strong adhesion due to covalent Fe–C bonds. • Single vacancies in graphene lead to a strong increase of adhesion. • Large magnetic moments are induced at C atoms neighboring a single vacancy. [ABSTRACT FROM AUTHOR]