Structural optimization of Cu - Ag - Au trimetallic clusters by adaptive immune optimization algorithm

摘要

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_nAu_(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.