Density functional study of Au_nCu (n=1–7) clusters

The possible stable geometrical configurations and the relative stabilities of the lowest-lying isomers of copper-doped gold clusters, Au_nCu (n=1–7), are investigated using the density functional theory. Several low-lying isomers are determined. The results indicate that the ground-state Au_nCu clusters have planar structures for n = 1–7. The stability trend of the Au_nCu clusters (n=1–7), shows that odd-numbered Au_nCu clusters are more stable than the neighbouring even-numbered ones, thereby indicating the Au₅Cu clusters are magic cluster with high chemical stability.