期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 115, 期 46, 页码 13316-13323出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp208514m
关键词
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资金
- National Natural Science Foundation of China (NNSFC) [21171008, 21001008]
- Nankai University
The putative global minimum structures of Cu-Ag-Au trimetallic clusters with 19 and 55 atoms are obtained by adaptive immune optimization algorithm (AIOA) with the Gupta potential. For the 19-atom trimetallic clusters, the results indicate that all of them have double-icosahedral motifs. For the optimized structures of Cu13AgnAu42-n, (n = 1-41), the clusters can be categorized into 19 Mackay icosahedral structures, 16-fold pancake structure, and 21 ring-like structures linked by three face-sharing double-icosahedra. Furthermore, the segregation phenomena of the Cu, Ag, and Au atoms in the Cu-Ag-Au trimetallic clusters are studied to provide useful information for geometric character. Results show that Cu and Ag atoms prefer to locate in the inner-shell and on the surface, respectively, whereas Au atoms mainly locate in the middle-shell and tend to solve into Cu and Ag atoms.
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