Spin polarization in graphene nanoribbons functionalized with nitroxide

Fine-tuning of magnetic states via an understanding of spin injection on the edge of graphene nanoribbons should allow for greater flexibility of the design of graphene-based spintronics. On the basis of calculations, we predict that coupling constants of the exchange interaction in the series of nitroxide-functionalized ribbon compounds are antiferromagnetic across the ribbons with values 0.2-0.4 cm^-1 and ferromagnetic along the ribbon with absolute values from 0.05 to 0.07 cm^-1. Such interacting nitroxide groups induce spin polarization of the edge states of stable graphene nanoribbons. Graphical abstract Exchange coupling constants inducing spin polarization in graphene nanoribbons functionalized with nitroxides.