中国物理B ›› 2010, Vol. 19 ›› Issue (3): 33601-033601.doi: 10.1088/1674-1056/19/3/033601
陈雪风1, 张岩1, 齐凯天1, 李兵1, 盛勇1, 朱正和2
Chen Xue-Feng(陈雪风)a), Zhang Yan(张岩)a), Qi Kai-Tian(齐凯天)a), Li Bing(李兵)a), Zhu Zheng-He(朱正和) b), and Sheng Yong(盛勇)a)†
摘要: The possible geometrical and the electronic structures of small MgnNi (n=1-7) clusters are optimised by the density functional theory with a LANL2DZ basis set. The binding energy, the energy gap, the electron affinity, the dissociation energy and the second difference in energy are calculated and discussed. The properties of MgnNi clusters are also discussed when the number of Mg atom increases.
中图分类号: (Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate))