The structure of 55-atom Cu–Au bimetallic clusters: Monte Carlo study

Abstract.We have investigated segregation phenomena in Cu–Au bimetallic clusters with decahedral structures at 100 K and 300 K, based on the second-moment approximation of the tight-binding (TB-SMA) potentials by using Monte Carlo method. The simulation results indicate that there are three regions (split, three-shell onion-like and core-shell region) at 100 K and two regions (split and core-shell) at 300 K with the structure of decahedral clusters, as the chemical potential difference Δμ changes. It is found that the structure of decahedral clusters undergoes a division into smaller clusters in the split region. In the core-shell structure, Au atoms are enriched in surface and Cu atoms occupy the core of the clusters because of the different surface energy of Cu and Au. The Au atoms are enriched in the surface shell, and the Cu atoms are in the middle shell, while a single Au atom is located in the center to form the three-shell onion-like structure. The structure and binding energy of smaller clusters after splitting are also discussed. The Au atoms generally lie on the surface of the smaller clusters after splitting.