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

• Published in: Journal of nanoparticle research : an interdisciplinary forum for nanoscale science and technology Vol. 24; no. 3
• Main Authors: Silva, Augusto Cesar Azevedo, Caetano, Caio Vinicius, Silva, Adilson Luís Pereira, de Jesus Gomes Varela, Jaldyr
• Format: Journal Article
• Language: English
• Published: Dordrecht Springer Netherlands 01-03-2022; Springer Nature B.V
• Subjects: Aromaticity; Bimetals; Characterization and Evaluation of Materials; Chemistry and Materials Science; Clusters; Density functional theory; Energy; Genetic algorithms; Gold; Inorganic Chemistry; Lasers; Materials Science; Nanoparticles; Nanotechnology; Optical Devices; Optics; Optimization techniques; Photonics; Physical Chemistry; Pi-electrons; Research Paper; Silver; GA; Au–Ag cluster; DFT; Modeling and simulation; Metallic aromaticity
• ISSN: 1388-0764; 1572-896X
• DOI: 10.1007/s11051-022-05415-5

In this work, we explored the energetic landscape of Au–Ag bimetallic clusters with Au
3
Ag
m
, Au
4
Ag
m
, and Au
5
Ag
m
compositions (3 ≤ m ≤ 17) using the combined GA-DFT (genetic algorithm-density functional theory) methodology. All structures were divided into three series (Au
3
Ag
m
, Au
4
Ag
m
, and Au
5
Ag
m
), and each series was divided into different groups depending on the Au atom position in the cluster. The most stable clusters (Au
3
Ag
15
, Au
4
Ag
15
, and Au
5
Ag
11
) have
π
-electron delocalization systems, which induce a spatial aromaticity in these structures.
Graphical abstract