Magnetism of substitutional Co impurities in graphene: Realization of single π vacancies

By E. J. G. Santos, D. Sánchez-Portal, A. Ayuela. 2009

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We report ab initio calculations of the structural, electronic, and magnetic properties of a graphene monolayer substitutionally doped with $\text{Co}\text{ }({\text{Co}}_{sub})$ atoms. These calculations are done within density-functional theory using the generalized gradient approximation. We focus in Co because among traditional ferromagnetic elements (Fe, Co, and Ni), only ${\text{Co}}_{sub}$ atoms induce spin polarization in graphene. Our results show the complex magnetism of Co substitutional impurities in graphene, which is mapped into simple models such as the $\ensuremath{\pi}$-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 $\ensuremath{\pi}$ models in defective graphene. In principle, the structures considered here can be fabricated using electron irradiation to create defects and depositing Co at the same time.

Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/241782a41ad0b10a4456389d6a1ac46d4efdc937