Author(s)

Baoxing Li, Xiaojun Ren, Xiao Zhang, Zhiwei Ma, Jiaojiao Gu, Guobao Li

Department of Physics, Microfluidic Chip Institute, Key Laboratory of Organosilicon Chemistry and Material Technology of Ministry of Education, Hangzhou Normal University, Hangzhou, China.

We have investigated the structures, stabilities and magnetism of NiAl_n and CuAl_n (n = 1 - 9) clusters systematically by using first-principles density functional theory. Our calculated results indicate that most of the ground state structures for the Al clusters doped with one nickel or copper atom are different from those of the corresponding pure Al clusters. NiAln and CuAl_n (n = 1 - 9) cluster ions have similar geometrical configurations to the corresponding neutral clusters, except for positive NiAl₉ ion. The magnetic moments of NiAl_n (n = odd number) and CuAl_n (n = even number) cluster anions, neutrals and cations are 0, 1 μ_B, and 2 μ_B, respectively. The magnetic moments of NiAl4 and NiAl6 cluster anions, neutrals and cations are associated with 1 μ_B, 2 μ_B, and 3 μ_B, respectively. NiAl₂, Ni_Al8 and CuAl_n (n = odd number) clusters do not have any net magnetic moment. But, NiAl₂ and NiAl₈ cluster ions have the net magnetic moment of 1 μ_B.

NiAl Cluster; CuAl Cluster; Stable Structure; Magnetism

B. Li, X. Ren, X. Zhang, Z. Ma, J. Gu and G. Li, "First-Principles Study on Stability and Magnetism of MAl_n (M = Ni, Cu) (n = 1 - 9) Clusters," World Journal of Condensed Matter Physics, Vol. 2 No. 4, 2012, pp. 267-273. doi: 10.4236/wjcmp.2012.24044.