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 ele...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 Mg3Ni2 and Mg5Ni2 clusters are more stable than neighbouring clusters, and the MgaNi2 cluster exhibits a higher chemical activity.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant No. 10676022)
文摘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 Mg3Ni2 and Mg5Ni2 clusters are more stable than neighbouring clusters, and the MgaNi2 cluster exhibits a higher chemical activity.
