ArticleChemphyschem : a European journal of chemical physics and physical chemistry2024
Assessment of Edge Modification of Nanographene.
Article in Chemphyschem : a European journal of chemical physics and physical chemistry, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Assessment of Edge Modification of Nanographene.Chemphyschem : a European journal of chemical physics and physical chemistry · 2024Article
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Abstract
Carboxy groups on the edges of nanographene (NG) enable functionalization for realizing NG-organic hybrid materials. Therefore, assessment of the edge-functionalization of the electronic structures of NGs is valuable for the rational design of functional carbon materials. In this study, the structures of model NGs comprising 174 carbon atoms with armchair edges and various functional groups at the edges were computed. To achieve the greatest possible similarity between the computed structure and the real one, the carbon framework was designed based on experimental observations. The functional groups can be accessed via suitable chemical reactions. The computations predicted that although the conversion of carboxyl groups with electron-withdrawing/donating groups influences the orbital energies, the HOMO-LUMO (H-L) gap is not significantly affected, except in a few cases. Among the evaluated examples, π-extension had the greatest influence on the H-L gap. Interestingly, for the Pd
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