Eur. Phys. J. D (2014) 68: 187
https://doi.org/10.1140/epjd/e2014-40630-9

Regular Article

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

School of Chemistry and Material Science, Shanxi Normal University, 041004 Linfen, P.R. China

^a e-mail: lvjinsxnu@aliyun.com

Received: 15 October 2013
Received in final form: 18 March 2014
Published online: 18 July 2014

Abstract

The configurations, stabilities, electronic, and magnetic properties of Co_nAu (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_nAu (n = 1, 3–7) clusters is Au-substituted Co_n+1 clusters. And the growth way for Co_nAu (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_nAu 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_nAu 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.