CsSinu(n=2-12;u=±1)团簇结构与电子性质的密度泛函研究
Density functional study on the structures, and electronic properties of CsSinu(n=2-12;u=±1) clusters

运用卡利普索结构预测方法并结合密度泛函理论中的杂化密度泛函B3LYP方法对CsSinu(n=2-12;u=±1)进行了系统的研究。结果发现：除了CsSi7+1与CsSi2,4,6,10-1之外，大多数CsSin±1团簇的基态结构与对应中性CsSin团簇的结构不相同；稳定性分析显示得失电子明显提高了体系的稳定性，CsSi4,7,9+1与CsSi2,5-1分别在对应团簇中具有相对较高的稳定性；Cs原子总是占有正电荷。最后讨论了团簇的电离势、电子亲和能与结构之间的关系。
The effect of Cs atoms doping on the geometries, and electronic properties of charged silicon clusters CsSinu(n=2-12;u=±1) has been studied in detail using the density functional theory at B3LYP level in conjunction with CALYPSO structure searching method. Compared with CsSin clusters, the geometric structures of ground state CsSin±1 clusters show different appearance with the exception of CsSi7+1 and CsSi2,4,6,10-1. The analysis of stability revealed that the CsSi4,7,9+1 and CsSi2,5-1 have more stable feature in all studied clusters and attachment or detachment of one electron enhance the chemical stabilities of CsSinu clusters. The analysis of internal charge transfer shown that the Cs atom always possess the positive charge. Finally, the ionization potential and electron affinity are discussed.