Ab initio study of iron adatom-vacancies in armchair graphene nanoribbons

Using density functional theory, the structural stabilities, electronic and magnetic properties of Fen (n = 1-3) clusters absorbed on defected armchair graphene nanoribbons are systematically investigated. We found that such systems have high stabilities and large magnetic moments. From n = 3, the binding energies are very important compared with those of less number n. This can be explained by the fact that a triangularization phenomenon between iron atoms and also more bonds with neighboring carbon atoms. Fe3-3V-AGNR exhibits a half-metal behavior with 61% spin polarization.