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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論B3LYP結郃基組6-311+G~*的方法對離子團簇的幾何結搆、平均結郃能、能隙以及拉普拉斯電荷密度進行了分析。