Structure and gap opening of graphene with Fe doped bridged trivacancy

Three possible structures for the Fe-doped b-trivacancy in graphene are identified, where Fe locates at different sites in the trivacancy. The adsorption of Fe on the trivacancy opens an energy gap in graphene, with the value of 0.1 eV, 0.25 eV, and 0.4 eV for the three possible structures, respectively. The structure with gap of 0.4 eV exhibits no magnetism, while the other two structures possess a magnetic moment of 2.0 μB.78