Details

Autor(en) / Beteiligte

• Leite, Francinaldo dos Santos
• Silva, Augusto Cesar Azevedo
• Caetano, Caio Vinicius
• Silva, Adilson Luis Pereira
• Varela, Jaldyr de Jesus Gomes, Jr

Titel

A Detailed Theoretical Study of [Cu.sub.3][Ag.sub.m] Bimetallic Clusters

Ist Teil von

• Orbital : The Electronic Journal of Chemistry, 2021-04, Vol.13 (3), p.212

Ort / Verlag

Universidade Federal de Mato Grosso do Sul

Erscheinungsjahr

2021

Quelle

Free E-Journal (出版社公開部分のみ）

Beschreibungen/Notizen

• In this work, we explored the energy landscape and the effect of increasing the amount of Ag atoms over the segregation of Cu atoms in bimetallic clusters with compositions [Cu.sub.3][Ag.sub.m] (3 >[greater than or equal to] m [greater than or equal to] 21), using a genetic algorithm coupled with the Gupta potential to determine the most stable clusters. According to our results, the Ag atoms determine the magic compositions, which are the [Cu.sub.3][Ag.sub.10], [Cu.sub.3][Ag.sub.16] and [Cu.sub.3][Ag.sub.20] clusters. In all studied structures, the Cu atom establishes an interface with the Ag atoms or tends to form a core-shell structure with at least one Cu atom on the cluster surface. Scalar relativistic DFT calculations of the magic compositions reveal that these clusters have an electronic behavior similar to their pure Ag analogues. Keywords Copper DFT Genetic algorithm Silver Metallic cluster Graphical abstract