title: Structural optimization of Cu-Ag-Au trimetallic clusters by adaptive immune optimization algorithm.
abstract: 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 Cu(13)Ag(n)Au(42-n) (n = 1-41), the clusters can be categorized into 19 Mackay icosahedral structures, 1 6-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.
authors: School of Chemistry and Chemical Engineering, Anqing Normal University, Anqing, P R China. xiawu@aqtc.edu.cn
authors: Xia
authors: X
authors: Wu
authors: Genhua
authors: G
authors: Wu
authors: Youcun
authors: Y
authors: Chen
authors: Yuanyuan
authors: Y
authors: Qiao