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

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

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