Density functional theory study of MgnNi2 (n=1-6) clusters |
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| Authors: | Li Jing Liu Xiao-Yong Zhu Zheng-He and Sheng Yong |
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| Institution: | College of Material Science and Engineering, Sichuan University, Chengdu 610065, China;College of Material Science and Engineering, Sichuan University, Chengdu 610065, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;College of Material Science and Engineering, Sichuan University, Chengdu 610065, China |
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| Abstract: | The geometries of MgnNi2 (n=1-6) clusters are studied by using the hybrid density functional theory (B3LYP) with LANL2DZ basis sets. For the ground-state structures of MgnNi2 clusters, the stabilities and the electronic properties are investigated. The results show that the groundstate structures and symmetries of Mg clusters change greatly due to the Ni atoms. The average binding energies have a growing tendency while the energy gaps have a declining tendency. In addition, the ionization energies exhibit an odd-even oscillation feature. We also conclude that n=3, 5 are the magic numbers of the MgnNi2 clusters. The Mg3 Ni2 and Mg5Ni2 clusters are more stable than neighbouring clusters, and the Mg4Ni2 cluster exhibits a higher chemical activity. |
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| Keywords: | MgnNi2 clusters density functional theory geometrical structures stability |
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