A Density Functional Theory Study on Nonlinear Optical Properties of Double Cage Excess Electron Compounds: Theoretically Design M[Cu(Ag)@(NH <sub/>3</sub> ) <sub/><i>n</i> </sub> ](M?=?Be, Mg and Ca; <i>n</i> ?=?1-3)

摘要： In this work, we investigated the nonlinear optical (NLO) properties of excess electron electride molecules of M[Cu(Ag)@(NH3)n] (M = Be, Mg and Ca; n = 1–3) using density functional theory (DFT). This electride molecules consist of an alkaline-earth (Be, Mg and Ca) together with transition metal (Cu and Ag) doped in NH3 cluster. The natural population analysis of charge and their highest occupied molecular orbital suggests that the M[Cu(Ag)@(NH3)n] compound has excess electron like alkaline-earth metal form double cage electrides molecules, which exhibit a large static ?rst hyperpolarizability (βe0) and one of which owns a peak value of βe0 216,938 (a.u.) for Be[Ag@(NH3)2] and vibrational harmonic ?rst hyperpolarizability.