Ab initio study of iron adatom-vacancies in armchair graphene nanoribbons
| Autor: | M. Samah, Slimane Haffad, L. Lamiri, B. Kahouadji, F. Boubenider, L. Benchallal, H. Zitoune |
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| Rok vydání: | 2018 |
| Předmět: |
Materials science
Magnetic moment Spin polarization Binding energy Ab initio chemistry.chemical_element 02 engineering and technology General Chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Molecular physics chemistry 0103 physical sciences Materials Chemistry Density functional theory 010306 general physics 0210 nano-technology Carbon Graphene nanoribbons |
| Zdroj: | Solid State Communications. 276:9-13 |
| ISSN: | 0038-1098 |
| DOI: | 10.1016/j.ssc.2018.03.017 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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