| Density functional theory study of MgnNi2 （n=1-6） clusters |
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| 引用本文： | 李晶,刘小勇,朱正和,盛勇.Density functional theory study of MgnNi2 （n=1-6） clusters[J].中国物理 B,2012(3):151-157. |
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| 作者姓名： | 李晶 刘小勇 朱正和 盛勇 |
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| 作者单位： | College of Material Science and Engineering,Sichuan University;Institute of Atomic and Molecular Physics,Sichuan University |
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| 基金项目： | Project supported by the National Natural Science Foundation of China （Crant No. 10676022）. |
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| 摘 要： | The geometries of Mg n Ni 2(n = 1-6) clusters are studied by using the hybrid density functional theory(B3LYP) with LANL2DZ basis sets.For the ground-state structures of Mg n Ni 2 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 Mg n Ni 2 clusters.The Mg 3 Ni 2 and Mg 5 Ni 2 clusters are more stable than neighbouring clusters,and the Mg 4 Ni 2 cluster exhibits a higher chemical activity.
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| 关 键 词： | Mg n Ni 2 clusters density functional theory geometrical structures stability |
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