The geometric structure, average binding energy, energy gap and Laplas density are performed by the DFT theory at the B3LYP/6-311+G* level.

• 本章利用密度泛函理论B3LYP结合基组6-311+G~*的方法对离子团簇的几何结构、平均结合能、能隙以及拉普拉斯电荷密度进行了分析。