Structure and gap opening of graphene with Fe doped bridged trivacancy Original Research Article Computational Materials Science, Volume 117, May 2016, Pages 65-70 Xielong Hu, Fanyan Meng
Graphical abstractThree 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 0.1eV, 0.25eV, and 0.4eV for the three possible structures, respectively. The structure with gap of 0.4eV exhibits no magnetism, while the other two structures possess a magnetic moment of 2.0μB.
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