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为设计品优的非线性光学材料,我们把两个碱土金属原子掺杂于(NH2CH3)4形成了碱土金属类无机碱金属化合物--Be(NH_2CH_3)_4M(M=Be,Mg和Ca),和已被合成的Li(NH_2CH_3)_4Na类似,Be(NH_2CH_3)_4M(M=Be,Mg和Ca)的外侧碱土金属的NBO电荷是负值,这说明它们展现出了良好的碱土金属类无机碱金属化合物特征。Be(NH_2CH_3)_4M(M=Be,Mg和Ca)同时还具有相当大的静态第一超极化率(β0),其中最大值为657794(6.58×10~5)au(Be(NH_2CH_3)_4Be)。所有的具有碱土金属类无机碱金属化合物特征的Be(NH_2CH_3)_4M(M=Be,Mg,和Ca)比具有无机碱金属化合物特征的Li(NH_2CH_3)_4M’(M’=Li,Na和K)有更大的β_0值。这些说明对于增加非线性光学响应来说,碱土金属原子掺杂是一种品优的方式。
In order to design a good non-linear optical material, we doped two alkaline earth metal atoms into (NH2CH3) 4 to form alkaline earth metal compounds, such as Be (NH_2CH_3) _4M (M = Be, Mg and Ca) Similar to Li (NH_2CH_3) _4Na synthesized, the NBO charge of the outer alkaline earth metal of Be (NH_2CH_3) _4M (M = Be, Mg and Ca) is negative, which shows that they exhibit good alkaline earth metal Metallic compound characteristics. Be (NH_2CH_3) _4M (M = Be, Mg and Ca) also has a fairly large static first hyperpolarizability (β0) with a maximum of 657794 (6.58 × 10 ~ 5) au ). All of (NH 2 CH 3) 4 M (M = Be, Mg, and Ca) which have the characteristics of alkaline earth metal inorganic alkali compounds are more effective than those of Li (NH 2 CH 3) ) Has a larger β_0 value. These explanations suggest that alkaline earth metal doping is a good way to increase the nonlinear optical response.