Structural evolution, stability, electronic and bonding properties of sodium-doped magnesium cluster cations.
In: Molecular Physics, Jg. 122 (2024-03-15), Heft 6, S. 1-11
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Zugriff:
Bimetallic sodium-doped magnesium cluster cations, NaMgn+(n= 2–12), have been investigated through a synergetic combination of the CALYPSO code and DFT calculations. The results reveal that the lowest-energy structures of NaMgn+ exhibit linear, planar, triangular pyramid, pentagonal pyramid, and triangular prism topologies. The structures can be described as a substituted geometry of pure Mg clusters at the small size. Starting from n = 9, the dominant structures transform into a triangular prism-based configuration. Like anionic and neutral NaMgn clusters, the Na atom prefers the peripheral regions of the Mgn framework. Stability studies indicate NaMg4+ and NaMg10+ to be the~most stable clusters, which may benefit from their closed-shell electron structures. Analysis of the bonding nature shows stronger Mg-Mg interaction than the Na-Mg interaction in the NaMg4+ and NaMg10+ clusters. The reason is that covalent bonds are formed in the Mg-Mg regions, while there is no aggregation of electron density in the Na-Mg regions. [ABSTRACT FROM AUTHOR]
Titel: |
Structural evolution, stability, electronic and bonding properties of sodium-doped magnesium cluster cations.
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Autor/in / Beteiligte Person: | Xie, Guokun ; Li, Yinxing ; Zhao, Zheng ; Wang, Ningning |
Zeitschrift: | Molecular Physics, Jg. 122 (2024-03-15), Heft 6, S. 1-11 |
Veröffentlichung: | 2024 |
Medientyp: | academicJournal |
ISSN: | 0026-8976 (print) |
DOI: | 10.1080/00268976.2023.2267687 |
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