3 years ago

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

M. Samah, F. Boubenider, S. Haffad, L. Lamiri, L. Benchallal, H. Zitoune, B. Kahouadji
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.
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