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首页> 外文期刊>Physica, B. Condensed Matter >Ab initio calculation of neutral and singly charged Mgn (n11) clusters
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Ab initio calculation of neutral and singly charged Mgn (n11) clusters

机译：从零开始计算中性和单电荷Mgn（n11）团簇

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摘要

Under generalized gradient approximation (GGA), geometrical structure, size dependence of stability and electronic properties of neutral Mgn, singly charged cationic Mgn+ and singly charged anionic Mgn? clusters consisting of up to 11 atoms have been studied systematically by ab initio method within the norm-conserving pseudopotentials. In addition to the electronic shell effects, the “closed” geometrical structure can also enhance the stability of the clusters. The enhanced stability for the cationic cluster resulted from the removal of an antibonding electron is larger than that for the anionic cluster by promoting an extra electron to occupy a bonding orbital. The density of states (DOS) shows the increase in interaction between valence and unoccupied states leads to an increase in s–p hybridization.
机译：在广义梯度近似（GGA）下，中性Mgn，单电荷阳离子Mgn +和单电荷阴离子Mgn？的几何结构，稳定性的大小依赖性和电子性能。由守恒伪势中的从头算方法已经系统地研究了由11个原子组成的团簇。除了电子壳效应外，“封闭”的几何结构还可以增强群集的稳定性。通过去除多余的电子来占据键合轨道，去除了反键电子而使阳离子簇具有更高的稳定性。状态密度（DOS）表明，价态和空位状态之间相互作用的增加导致s–p杂交的增加。

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