Application of Clar’s Rule for Assessing the Effect of an Epoxy Group on the Stability and Energy Gap of Graphene Quantum Dots: A Coronene-Based DFT Study
In this work, Clar’s rule was employed to predict changes in stability and energy gap of graphene quantum dots (GQDs) following the attachment of an epoxy functional group at various positions, using coronene as a model molecule. To evaluate the applicability of this approach, quantum-chemical calcu...
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| Principais autores: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
MDPI AG
2025-11-01
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| coleção: | Chemistry |
| Assuntos: | |
| Acesso em linha: | https://www.mdpi.com/2624-8549/7/6/183 |
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