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Medium-sized double magic metal clusters: Al@Cu(54) (-) and Al@Ag(54) (-)
1Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.
The Journal of Chemical Physics
|December 3, 2008
Summary
New double magic metal clusters, aluminum@silver (Al@Ag(54)-) and aluminum@copper (Al@Cu(54)-), show high stability due to their unique structure and electronic properties, paving the way for experimental verification.
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Materials Science
Background:
- Investigating the stability and properties of medium-sized bimetallic clusters is crucial for understanding their potential applications.
- Magic clusters, characterized by enhanced stability, are of significant interest in various scientific fields.
Purpose of the Study:
- To predict and characterize novel double magic metal clusters with core-shell structures.
- To explore the stability, electronic properties, and structural characteristics of Al@Ag(54)- and Al@Cu(54)-.
Main Methods:
- Utilizing unbiased global search algorithms to identify low-energy isomers.
- Employing density functional theory (DFT) calculations to determine structural and electronic properties.
- Simulating anion photoelectron and optical absorption spectra for experimental comparison.
Main Results:
- Al@Ag(54)- and Al@Cu(54)- clusters were predicted to possess highly stable icosahedral symmetry.
- These clusters exhibit significantly lower energies compared to other isomers.
- Both clusters display notable highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps and strong spherical aromaticity, indicating enhanced stability.
- In contrast, Al@Au(54)- was found to be a high-energy isomer.
Conclusions:
- The predicted Al@Ag(54)- and Al@Cu(54)- clusters are promising candidates for stable double magic metal clusters.
- Their electronic and structural properties, including HOMO-LUMO gaps and spherical aromaticity, support their predicted stability.
- The simulated spectra provide a basis for future experimental validation and characterization.
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