We have investigated the structures, stabilities and magnetism of zinc-doped Al_n (n=1–9) clusters in detail by using first-principles density functional theory. Our calculated results indicate that the ground state structures of the mixed Al_nZn (n=1–9) clusters doped with one zinc atom can be obtained from the most stable structures of the pure Al_n (n=2–10) clusters by substitutional type. The impurity atom causes local structural distortion due to different atomic radii and different bonding characteristics. It is found that the clusters with total atom numbers of 3 and 7 exhibit high stability. In addition, the energy gaps Egs between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) show obvious even/odd alternation with cluster size. Furthermore, we investigate the magnetism of the mixed clusters. The Al_4Z_n, Al_6Z_n and Al_8Z_n clusters with even number of electrons do not have any magnetism. All Al_1Zn, Al_5Zn, Al_7Zn and Al_9Zn clusters have the total magnetic moment of 1.0 mB due to one unpaired electron. Unexpectedly, the Al_2Zn and Al_3Zn clusters show total magnetic moments of 2.0 and 3.0 uB, respectively. The magnetism arises from the sp–d hybridization due to charge transfer and the influence of the impurity zinc atom.
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Department of Physics, Microfluidic Chip Institute, Key Laboratory of Organosilicon Chemistry and Material Technology of Ministry of Education, Hangzhou Normal University, Hangzhou, Zhejiang 310036, China;
