Fe Atom—Mixed Edges Fractal Graphene via DFT Calculation
The stability of small fractal graphene models with two different symmetries and Fe atoms at their mixed edges is addressed by density functional theory (DFT) calculations. Four kinds of edge configurations and Fe atom localizations are determined depending on the model. The edges have mixed configu...
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| Format: | Article |
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MDPI AG
2022-10-01
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| Series: | ChemEngineering |
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| Online Access: | https://www.mdpi.com/2305-7084/6/5/79 |
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| author | Lobna Aloui Thierry Dintzer Izabela Janowska |
| author_facet | Lobna Aloui Thierry Dintzer Izabela Janowska |
| author_sort | Lobna Aloui |
| collection | DOAJ |
| description | The stability of small fractal graphene models with two different symmetries and Fe atoms at their mixed edges is addressed by density functional theory (DFT) calculations. Four kinds of edge configurations and Fe atom localizations are determined depending on the model. The edges have mixed configuration, the zig-zag and “intra-zig-zag” in symmetrical structures and armchair and zig-zag type in the architectures with rotational symmetry. The rotational symmetry graphene exhibits slightly higher stability per carbon atom compared to the symmetrical model, while the localization of Fe atoms is more favorable at armchair and “inversed zigzag” than at zigzag type carbon termination. Larger graphene structures with rotational symmetry were observed previously via experimental cutting of graphene with Fe nanoparticles (NPs). |
| first_indexed | 2024-03-09T20:28:11Z |
| format | Article |
| id | doaj.art-5f22d031aaf54bf5bb12bc2d533d8b1d |
| institution | Directory Open Access Journal |
| issn | 2305-7084 |
| language | English |
| last_indexed | 2024-03-09T20:28:11Z |
| publishDate | 2022-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | ChemEngineering |
| spelling | doaj.art-5f22d031aaf54bf5bb12bc2d533d8b1d2023-11-23T23:29:35ZengMDPI AGChemEngineering2305-70842022-10-01657910.3390/chemengineering6050079Fe Atom—Mixed Edges Fractal Graphene via DFT CalculationLobna Aloui0Thierry Dintzer1Izabela Janowska2Institut de Chimie et des Procédés pour l’Énergie, l’Environnement et la Santé, UMR 7515 CNRS, Université de Strasbourg, 25 Rue Becquerel, CEDEX 2, 67087 Strasbourg, FranceInstitut de Chimie et des Procédés pour l’Énergie, l’Environnement et la Santé, UMR 7515 CNRS, Université de Strasbourg, 25 Rue Becquerel, CEDEX 2, 67087 Strasbourg, FranceInstitut de Chimie et des Procédés pour l’Énergie, l’Environnement et la Santé, UMR 7515 CNRS, Université de Strasbourg, 25 Rue Becquerel, CEDEX 2, 67087 Strasbourg, FranceThe stability of small fractal graphene models with two different symmetries and Fe atoms at their mixed edges is addressed by density functional theory (DFT) calculations. Four kinds of edge configurations and Fe atom localizations are determined depending on the model. The edges have mixed configuration, the zig-zag and “intra-zig-zag” in symmetrical structures and armchair and zig-zag type in the architectures with rotational symmetry. The rotational symmetry graphene exhibits slightly higher stability per carbon atom compared to the symmetrical model, while the localization of Fe atoms is more favorable at armchair and “inversed zigzag” than at zigzag type carbon termination. Larger graphene structures with rotational symmetry were observed previously via experimental cutting of graphene with Fe nanoparticles (NPs).https://www.mdpi.com/2305-7084/6/5/79Fe-graphenegraphene edgesgraphene defectsfractalatom catalyst |
| spellingShingle | Lobna Aloui Thierry Dintzer Izabela Janowska Fe Atom—Mixed Edges Fractal Graphene via DFT Calculation ChemEngineering Fe-graphene graphene edges graphene defects fractal atom catalyst |
| title | Fe Atom—Mixed Edges Fractal Graphene via DFT Calculation |
| title_full | Fe Atom—Mixed Edges Fractal Graphene via DFT Calculation |
| title_fullStr | Fe Atom—Mixed Edges Fractal Graphene via DFT Calculation |
| title_full_unstemmed | Fe Atom—Mixed Edges Fractal Graphene via DFT Calculation |
| title_short | Fe Atom—Mixed Edges Fractal Graphene via DFT Calculation |
| title_sort | fe atom mixed edges fractal graphene via dft calculation |
| topic | Fe-graphene graphene edges graphene defects fractal atom catalyst |
| url | https://www.mdpi.com/2305-7084/6/5/79 |
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