First-Principles Calculation of Magnetism in Fe Atom Adsorption on Graphene

Abstract

In order to understand the initial magnetic properties of graphene, we have performed density functional theory based calculations to investigate the effect of Fe atom adsorption on graphene and the graphene-Fe stacked structure. The surface structure is modeled as a graphene layer with a vacuum region, and Fe atoms placed on the surface. In the stacked structure, alternating layers of graphene and Fe are arranged. All calculations were performed with the generalized gradient approximation of Perdew-Burke-Ernzerhof for the exchange-correlation functional and the projector-augmented wave method. According to our calculations, with increasing surface Fe coverage, the graphene surface becomes activated, reaching a peak at a specific coverage. Furthermore, in comparison to the stacked structure, one structure was found to be activated and magnetic, indicating that it was activated by Fe adsorption on the surface. Our results show that Fe atoms influence adsorption on the graphene surface.