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The stable structures of Ag–Au and Cu–Au clusters with 1 : 1, 1 : 3 and 3 : 1 compositions with up to 108 atoms are obtained using a modified adaptive immune optimization algorithm with Gupta potential. The dominant motifs of Ag–Au and Cu–Au clusters are decahedron and icosahedron, respectively. However, in Ag-rich Ag–Au clusters, more icosahedra are found, and in Cu-rich Cu–Au clusters, there exist several decahedral motifs. Four Leary tetrahedral motifs are predicted. Cu core Au shell  configurations are predicted in Cu–Au clusters. In Ag–Au clusters, most Ag atoms are on the surface, but partial ones are located in the inner shell, while Au atoms are interconnected in the middle shell.

Theoretical study of the structures of bimetallic Ag–Au and Cu–Au clusters up to 108 atoms