A first principles study of adhesion and electronic structure at Fe (110)/graphite (0001) interface

Using first–principles calculations, we discuss the bulk properties of bcc Fe and graphite and that of the surface, the work of adhesion, and the electronic structure of Fe (110)/graphite (0001) interface. In this study, the experimental results of the bulk properties of bcc Fe and graphite reveal that our adopted parameters are reliable. Moreover, the results of surface energy demonstrate that nine atomic layers of graphite (0001) and five atomic layers of Fe (110) exhibit bulk–like interiors. The lattice mismatch of Fe (110)/graphite (0001) interface is about 6%. The results also exhibit that the Fe atom residing on top of the second layer of graphite slab (HCP structure) is the preferred stacking sequence. The work of adhesion (W _ad ) of the optimized Fe/graphite interface of HCP structure is 1.36 J/m ² . Electronic structures indicate that the bonding characteristics are a mixture of covalent and ionic bonds in the HCP interface. Moreover, the magnetic moment of atoms at the interface was studied using the spin polarized density of states.