Geometrical, electronic, and magnetic properties of small ConAu (n = 1–9) clusters

The configurations, stabilities, electronic, and magnetic properties of Co _n Au (n = 1–9) clusters have been systematically investigated by using relativistic all-electron density functional theory with generalized gradient approximation. The growth way for Co _n Au (n = 1, 3–7) clusters is Au-substituted Co _n+1 clusters. And the growth way for Co _n Au (n = 2, 8, 9) clusters is that the Au atom occupies a peripheral position of Co _n clusters. The fragmentation energy and the second-order difference energy of the ground-state Co _n Au clusters show a pronounced odd-even oscillation with the number of Co atoms, and the clusters exhibit higher stability at n = 5. Compared with corresponding pure Co _n+1 clusters, the total magnetic moment is reduced by 2μ _B for most of Co _n Au clusters except n = 3 and 8. The magnetic moment contribution of Au atom is very small, and the doping-Au atom almost has no effect on the average magnetic moment of Co atom which still keeps about 2μ _B of magnetism of pure Co _n+1 clusters, resulting in the decreasing magnetism of the doping-Au cobalt clusters.