第一性原理计算Li_NBe(N=1～12)团簇的基态结构及其电子性质  

First principles study of the ground-state structures and electronic properties of Li_NBe(N=1～12) clusters

作　　者：赵文杰[1] 闫玉丽[1] 杨致[1] 雷雪玲[1] 葛桂贤[1] 王清林[1] 罗有华[1] 

机构地区：[1]河南大学物理与电子学院理论物理研究所,开封475004

出　　处：《原子与分子物理学报》2007年第4期716-720,共5页Journal of Atomic and Molecular Physics

摘　　要：从第一性原理出发利用密度泛函理论(DFT)计算了LiNBe(N=1-12)团簇的基态结构及其电子性质.计算结果表明:铍掺杂锂团簇LiNBe(N=1-12)的基态结构相当于Be原子取代LiN+1主团簇基态结构中一个Li原子的位置;当团簇尺寸N≥6时,杂质原子Be被束缚在主团簇笼子内;随着团簇尺寸增大,团簇的离解能和二阶能量差分均出现了奇-偶振荡;从结构稳定性上来看,Li6Be是个幻数团簇.Based on the first principles, the ground-state geometries and electronic properties of LiNBe（N= 1-12） have been investigated. The results indicate that Be atom gets trapped inside the cage of LiN clusters for N≥6. With increasing size, the calculated dissociation energy and the second finite difference of total energy show the behavior of odd-even oscillation. It is found that for the Li6Be cluster, its ground-state atomic structure is most stable among all LiNBe clusters, N = 6 is a magic number.

关 键 词：团簇 基态结构 密度泛函理论 电子性质 

分 类 号：O561[理学—原子与分子物理]