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In this paper, we have studied functionalization of 5-7 edge-reconstructedgraphene nanoribbons by ab initio density functional calculations. Our studiesshow that hydrogenation at the reconstructed edges is favorable in contrast tothe case of unreconstructed 6-6 zigzag edges, in agreement with previoustheoretical results. Thermodynamical calculations reveal the relative stabilityof single and dihydrogenated edges under different temperatures and chemicalpotential of hydrogen gas. From phonon calculations, we find that the lowestoptical phonon modes are hardened due to 5-7 edge reconstruction compared tothe 6-6 unreconstructed hydrogenated edges. Finally, edge functionalization byFe atoms reveals a dimerized Fe chain structure along the edges. The magneticexchange coupling across the edges varies between ferromagnetic andantiferromagnetic ones with the variation of the width of the nanoribbons.

Functionalization of edge reconstructed graphene nanoribbons by H and Fe: A density functional study