Fe Atom—Mixed Edges Fractal Graphene via DFT Calculation
نویسندگان
چکیده
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 edge configurations atom localizations are determined depending on the model. have configuration, zig-zag “intra-zig-zag” in symmetrical structures armchair type architectures rotational symmetry. symmetry exhibits slightly higher per carbon compared to model, while localization more favorable “inversed zigzag” than zigzag termination. Larger were observed previously via experimental cutting nanoparticles (NPs).
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ژورنال
عنوان ژورنال: ChemEngineering
سال: 2022
ISSN: ['2305-7084']
DOI: https://doi.org/10.3390/chemengineering6050079