Magnetism of Substitutional Co Impurities in Graphene: Realization of Single $\pi$-Vacancies

Abstract

We report {\it ab initio} calculations of the structural, electronic and magnetic properties of a graphene monolayer substitutionally doped with Co (Co${}_{sub}$) atoms. We focus in Co because among traditional ferromagnetic elements (Fe, Co and Ni), only Co${}_{sub}$ atoms induce spin-polarization in graphene. Our results show the complex magnetism of Co substitutional impurites in graphene, which is mapped into simple models such as the $\pi$-vacancy and Heisenberg model. The links established in our work can be used to bring into contact the engineering of nanostructures with the results of $\pi$-models in defective graphene. In principle, the structures considered here can be fabricated using electron irradiation or Ar${}^{+}$ ion bombardment to create defects and depositing Co at the same time.