First principles study of iron-based molecule grafted on graphene

Motivated by recent experimental studies on single molecular magnets grafted on graphene and single walled carbon nanotubes, we investigate the structural, electronic, and magnetic properties of an iron based magnetic molecule grafted on a graphene sheet using $\mathit{\text{ab}}\mathit{\text{initio}}$ calculations. In particular, the induced charge transfer and magnetization are described in terms of the coupling between the molecule and the graphene orbitals. This interaction and its effects on graphene electronic properties are determined and discussed in view of the potential utilization of graphene in spintronics.