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Stabilities of AlnCu (n = 1–19) Clusters and Magnetic Properties of Three Cu-Doped Al Clusters

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Abstract

By using the Amsterdam Density Functional program, we have studied the geometric features, stabilities and magnetic properties of AlnCu (n = 1–19) clusters. The magnetic structures of Al17Cu2 and Al19Cu clusters are found. Although the high spin ground state of Al12Cu cluster is in accordance with the Hund’s rule under spherical Jellium model (SJM), it is difficult to explain why the Al17Cu2 and Al19Cu clusters exhibit larger magnetic moments by the model. A superatom model under equivalent charge distribution is proposed. The magnetic properties of the Cu-doped Al clusters can be explained well by combination of the superatom model with SJM.

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Acknowledgments

The Natural Science Foundation of Zhejiang Province (Grant No. LY16A040011), and the National Natural Science Foundation of China (Grant No. 11074062) supported this work. We wish to thank Dr. Hong-Min Jiang, Yi Ding, Quan-lin Ye, Wu-Ming Zhu, Chui-ping Yang, Xiao-feng Xu and Wang-feng Ding for useful discussions, Prof. Gao-xiang Ye and Bin Song at Zhejiang University, Prof. Xiao-Feng Jin at Fudan University, and Prof. Hong-Sheng Hou for constructive suggestions.

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Authors and Affiliations

  1. Jing Hengyi Honors College, Hangzhou Normal University, Hangzhou, 310036, China

    Bao-xing Li & Zhi-wei Ma

  2. Department of Physics and Astronomy, University of Missouri, Columbia, MO, 65211, USA

    Zhi-wei Ma

  3. Department of Physics, Zhejiang University, Hangzhou, 310027, China

    Qi-fa Pan

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  1. Bao-xing Li
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  2. Zhi-wei Ma
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Correspondence to Bao-xing Li.

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Li, Bx., Ma, Zw. & Pan, Qf. Stabilities of AlnCu (n = 1–19) Clusters and Magnetic Properties of Three Cu-Doped Al Clusters. J Clust Sci 27, 1041–1056 (2016). https://doi.org/10.1007/s10876-016-0987-x

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