中国物理B ›› 2008, Vol. 17 ›› Issue (10): 3687-3695.doi: 10.1088/1674-1056/17/10/026
Equilibrium geometries and electronic properties of BenLi (n=2--15) clusters from first principles
罗有华1, 雷雪玲2, 祝恒江2, 王先明2
- (1)Department of Physics, East China University of Science and Technology, Shanghai 200237, China;School of Physics and Electronics, Henan University, Kaifeng 475004, China; (2)School of Maths-Physics and Information Sciences, Xinjiang Normal University, Urumqi 830054, China
Equilibrium geometries and electronic properties of BenLi (n=2--15) clusters from first principles
Lei Xue-Ling(雷雪玲)a), Zhu Heng-Jiang(祝恒江)a)†, Wang Xian-Ming(王先明)a), and Luo You-Hua(罗有华)b) c)
- a School of Maths-Physics and Information Sciences, Xinjiang Normal University, Urumqi 830054, China; b Department of Physics, East China University of Science and Technology, Shanghai 200237, China; c School of Physics and Electronics, Henan University, Kaifeng 475004, China
摘要： This paper studies the equilibrium geometries and electronic properties of Be$_{n}$ and Be$_{n}$Li clusters, up to $n$=15, by using density-functional theory(DFT) at B3LYP/6--31G(d) level. The lowest-energy structures of Be$_{n}$ and Be$_{n}$Li clusters were determined. The results indicate that a single lithium impurity enhances the stability and chemical reactivity of the beryllium clusters. It finds that the geometries of the host clusters change significantly after the addition of the lithium atom for $n \ge $8. The lithium impurity prefers to be on the periphery of beryllium clusters, and occupies vertex sites. Both Be$_{4}$Li, Be$_{9}$Li, and Be$_{13}$Li were found to be particularly stable with higher average binding energy, local peaks of second-order energy difference and fragmentation energies. For all the Be$_{n}$Li clusters studied, we found charge transfers from the Li to Be site and co-existence of covalent and metallic bonding characteristics.
中图分类号: (Density functional theory, local density approximation, gradient and other corrections)
- 71.15.Mb