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We have performed density functional calculations as well as employed atight-binding theory, to study the effect of passivation of zigzag graphenenanoribbons (ZGNR) by Hydrogen. We show that each edge C atom bonded with 2 Hatoms open up a gap and destroys magnetism for small widths of the nanoribbon.However, a re-entrant magnetism accompanied by a metallic electronic structureis observed from 8 rows and thicker nanoribbons. The electronic structure andmagnetic state are quite complex for this type of termination, with sp$^3$bonded edge atoms being non-magnetic, whereas the nearest neighboring atoms aremetallic and magnetic. We have also evaluated the phase stability of severalthicknesses of ZGNR, and demonstrate that sp$^3$ bonded edge atoms, with 2 Hatoms at the edge, should be stable at temperatures and pressures which arereachable in a laboratory environment.

Complex edge effects in zigzag graphene nanoribbons due to hydrogen loading