DataVXJournal of Nanoparticle ResearchPaper
journal article·2022-03

A detailed theoretical study of the low-energy structures of Au–Ag bimetallic clusters

Augusto Cesar Azevedo Silva, Caio Vinicius Caetano, Adilson Luís Pereira Silva, Jaldyr de Jesus Gomes Varela

Journal of Nanoparticle Research· Volume 24· Issue 3
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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. Graphical abstract
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Research context

OpenAlex topics: Nanocluster Synthesis and Applications · Advanced Chemical Physics Studies · nanoparticles nucleation surface interactions

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

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