Metallic nanolines ruled by grain boundaries in graphene: an ab initio study
arXiv:1510.02066 · doi:10.1016/j.matchemphys.2017.03.031
Abstract
We have performed an ab initio investigation of the energetic stability, and the electronic properties of transition metals (TMs = Mn, Fe, Co, and Ru) adsorbed on graphene upon the presence of grain boundaries (GBs). Our results reveal an energetic preference for the TMs lying along the GB sites (TM/GB). Such an energetic preference has been strengthened by increasing the concentration of the TM adatoms; giving rise to TM nanolines on graphene ruled by GBs. Further diffusion barrier calculations for Fe adatoms support the formation of those TM nanolines. We find that the energy barriers parallel to the GBs are sligthly lower in comparision with those obtained for the defect free graphene; whereas, perpendicularly to the GBs the Fe adatoms face higher energy barriers. Fe and Co (Mn) nanolines are ferromagnetic (ferrimagnetic), in contrast the magnetic state of Ru nanolines is sensitive to the Ru/GB adsorption geometry. The electronic properties of those TM nanolines were characterized through extensive electronic band structure calculations. The formation of metallic nanolines is mediated by a strong hybridization between the TM and the graphene () orbitals along the GB sites. Due to the net magnetization of the TM nanolines, our band structure results indicate an anisotropic (spin-polarized) electronic current for some TM/GB systems.
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