Stabilities of AlnCu (n = 1–19) Clusters and Magnetic Properties of Three Cu-Doped Al Clusters
- 209 Downloads
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.
KeywordsMagnetic moment Cu-doped Al clusters Superatom Icosahedron
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.
- 2.A. Schnepf and H. Schnoekel (2001). Angew. Chem. Int. Ed. Engl. 40, 712.Google Scholar
- 3.O. P. Charkin, N. M. Klimenko, D. O. Charkin, et al. (2005). Russ. J. Inorg. Chem. 50, (Supply 1), 17.Google Scholar
- 25.ADF2007.01, SCF, Theoretical chemistry, Vrije Universiteit: Amsterdam, 2007.Google Scholar