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A nonlinear optical switch induced by an external electric field: inorganic alkaline–earth alkalide

机译：由外部电场感应的非线性光学开关：无机碱土金属碱

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Exploring a new type of nonlinear optical switch molecule with excess electron character is extremely important for promoting the application of excess electron compounds in the nonlinear optical (NLO) field. Here, we report external electric field (EEF) induced second-order NLO switch molecules of inorganic alkaline–earth alkalides, M(NH _(3) ) _(6) Na _(2) (M = Mg or Ca). The centrosymmetric structure of M(NH _(3) ) _(6) Na _(2) is destroyed in the presence of an EEF, and then a long-range charge transfer process occurs. It has been found that excess electrons are gradually transferred from one Na atom to the other Na atom through the inorganic metal cluster M(NH _(3) ) _(6) . Finally, the excess electrons are completely located on one of the two Na atoms. In particular, the electronic contribution of the static first hyperpolarizability ( β ~(e) _(0) ) for M(NH _(3) ) _(6) Na _(2) exhibits a large significant difference when the EEF is switched on. The β ~(e) _(0) value of M(NH _(3) ) _(6) Na _(2) is 0 when EEF = 0, while the peak β ~(e) _(0) values are 5.95 × 10 ~(6) (a.u.) for Mg(NH _(3) ) _(6) Na _(2) (EEF = 58 × 10 ~(?4) (a.u.)) and 1.83 × 10 ~(7) (a.u.) for Ca(NH _(3) ) _(6) Na _(2) (EEF = 53 × 10 ~(?4) (a.u.)). This work demonstrates that the compounds M(NH _(3) ) _(6) Na _(2) can serve as potential candidates for NLO switches.
机译：探索一种新型的具有过量电子特性的非线性光学开关分子，对于促进过量电子化合物在非线性光学（NLO）领域的应用极为重要。在这里，我们报告了外部电场（EEF）诱导的无机碱土金属碱金属M（NH _（3）_（6）Na _（2）（M = Mg或Ca）的二阶NLO开关分子。 M（NH _（3）_（6）Na _（2）的中心对称结构在EEF的存在下被破坏，然后发生长距离电荷转移过程。已经发现，过量的电子通过无机金属簇M（NH _（3））_（6）从一个Na原子逐渐转移到另一个Na原子。最后，多余的电子完全位于两个Na原子之一上。特别是，当切换EEF时，M（NH _（3）_（6）Na _（2）的静态第一超极化率（β〜（e）_（0））的电子贡献表现出很大的差异。上。当EEF = 0时，M（NH _（3））_（6）Na _（2）的β〜（e）_（0）值为0，而峰值β〜（e）_（0）则为Mg（NH _（3））_（6）Na _（2）（EEF = 58×10〜（？4）（au））和5.93×10〜（6）（au））和1.83×10〜（7） Ca（NH _（3））_（6）Na _（2）（EEF = 53×10〜（？4）（au））。这项工作证明了化合物M（NH _（3））_（6）Na _（2）可以用作NLO开关的潜在候选物。

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