Ab initio study of iron adatom-vacancies in armchair graphene nanoribbons. (August 2018)

• Record Type: Journal Article
• Authors: Benchallal, L.; Haffad, S.; Boubenider, F.; Lamiri, L.; Zitoune, H.; Kahouadji, B.; Samah, M.
• Is Part Of: Solid state communications. Volume 276(2018)
• Page Start: 9
• Page End: 13
• Publication Date: 2018-08
• Subjects: DFT -- Iron -- AGNR -- Magnetic; Solid state chemistry -- Periodicals; Solid state physics -- Periodicals; Chimie de l'état solide -- Périodiques; Physique de l'état solide -- Périodiques; 530.41
• DOI: 10.1016/j.ssc.2018.03.017
• Languages: English
• ISSNs: 0038-1098

Abstract

Abstract: 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. Highlights: Fen /AGNR systems have high stabilities and large magnetic moments. Fen /AGNR may be halfmetal with 61% spin polarization (n = 3) or semiconductor (n = 1 and 2). These systems are promising materials for designing new nanodevices.