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01-03-2021 | Research paper

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

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

Published in: Journal of Nanoparticle Research | Issue 3/2022

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Abstract

In this work, we explored the energetic landscape of Au–Ag bimetallic clusters with Au₃Ag_m, Au₄Ag_m, and Au₅Ag_m compositions (3 ≤ m ≤ 17) using the combined GA-DFT (genetic algorithm-density functional theory) methodology. All structures were divided into three series (Au₃Ag_m, Au₄Ag_m, and Au₅Ag_m), 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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Title: A detailed theoretical study of the low-energy structures of Au–Ag bimetallic clusters
Authors: Augusto Cesar Azevedo Silva
Caio Vinicius Caetano
Adilson Luís Pereira Silva
Jaldyr de Jesus Gomes Varela Jr.
Publication date: 01-03-2021
Publisher: Springer Netherlands
Published in: Journal of Nanoparticle Research / Issue 3/2022
Print ISSN: 1388-0764
Electronic ISSN: 1572-896X
DOI: https://doi.org/10.1007/s11051-022-05415-5

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