The Role of Gold in Modifying the Structural Stabilities, Superhalogen Properties, and Double Aromaticity of Cyclic Carbon Clusters : Insights From AuC20 - and AuC20
© 2025 Wiley Periodicals LLC.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 46(2025), 11 vom: 30. Apr., Seite e70117 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2025
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article DFT theoretical calculations aromaticity metal doped carbon clusters structural stabilities superhalogen properties |
| Zusammenfassung: | © 2025 Wiley Periodicals LLC. In this study, we investigate the geometries, stabilities, and electronic characteristics of the AuC20 - anion and its neutral counterpart, using advanced computational methods, including B3LYP and PBE0 functionals with the def2-TZVPPD basis set. Our results reveal that the lowest-lying isomers of both clusters exhibit remarkable planar cyclic structures, with the Au atom effectively mimicking the role of a carbon atom, thereby enhancing the overall stability and robustness of the configurations. Notably, we find that the C-C bonds demonstrate greater covalent character compared to Au-C bonds, which enhances the clusters' superhalogen properties. Additionally, analysis of electron localization, natural population, and adaptive natural density partitioning provides insights into the charge distribution and delocalized bonding networks, highlighting σ and π double aromaticity and significant electron delocalization. These findings pave the way for further exploration of metal-doped carbon structures, positioning them as valuable candidates for advancements in catalysis and the development of next-generation electronic materials |
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| Beschreibung: | Date Revised 24.04.2025 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.70117 |