应用第一性原理计算Mg_n(n≤11)团簇的基态结构及稳定性

Calculating the Ground State Structure and Stability of Mg_n(n≤11) Clusters Based on the First-principles

应用第一性原理平面波模守恒赝势方法研究了中性Mgn和一价阴离子Mgn-(n=2～11)团簇的几何结构、稳定性和电子性质。结合能计算表明,中性团簇尺寸依赖的稳定性与电子壳层闭合和几何结构"闭合"密切相关,对中性团簇,增加一个成键电子会使团簇的稳定性增强。

Geometrical structure, size dependence of stability and electronic properties of neutral and singly charged anionic clusters consisting of up to 11 atoms have been studied systematically by initial method within the norm - conserving pseudopoten- rials. In addition to the electronic shell effects, the ＂closed＂ geometrical structure can also enhance the stability of the clusters. Promoting an extra electron to occupy a bonding orbital will enhance the stability of the cluster.