Abstract
Cobalt-doped gold clusters AunCo (n = 1–7) are systematically investigated for the possible stable geometrical configurations and relative stabilities of the lowest-lying isomers using density-functional theory at B3LYP/LanL2DZ level. Several low-lying isomers were determined, and many of them are in electronic configurations with a high spin multiplicity. The results indicate that the ground-state AunCo (n = 1–7) clusters adopt a planar structure except for n = 7. The stability trend of the AunCo (n = 1–7) clusters shows that the Au2Co clusters are magic cluster with high stability.
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