Abstract
In this work, we explored the energetic landscape of Au–Ag bimetallic clusters with Au3Agm, Au4Agm, and Au5Agm compositions (3 ≤ m ≤ 17) using the combined GA-DFT (genetic algorithm-density functional theory) methodology. All structures were divided into three series (Au3Agm, Au4Agm, and Au5Agm), and each series was divided into different groups depending on the Au atom position in the cluster. The most stable clusters (Au3Ag15, Au4Ag15, and Au5Ag11) have π-electron delocalization systems, which induce a spatial aromaticity in these structures.
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We would like to thank CAPES and CNPQ for their financial support to the research.
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Caio Vinicius Caetano, Adilson Luís Pereira Silva and Jaldyr Varela contributed equally.
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Silva, A.C.A., Caetano, C.V., Silva, A.L.P. et al. A detailed theoretical study of the low-energy structures of Au–Ag bimetallic clusters. J Nanopart Res 24, 46 (2022). https://doi.org/10.1007/s11051-022-05415-5
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DOI: https://doi.org/10.1007/s11051-022-05415-5