碱土金属类无机碱金属化合物的静态第一超极化率的理论研究（英文）  

THEORETICAL RESEARCH ON STATIC FIRST HYPERPOLARIZABILITIES OF ALKALINE EARTH-BASED INORGANIC ALKALIDES Be(NH_2CH_3)_4M(M=Be,Mg And Ca)

作　　者：吕翔[1] 王科[1] 张伟明[1] 王银锋[1,2] 黄俭根[1,2] 

机构地区：[1]井冈山大学化学化工学院,江西吉安343009 [2]井冈山大学应用化学研究所,江西吉安343009

出　　处：《井冈山大学学报（自然科学版）》2017年第3期30-38,44,共10页Journal of Jinggangshan University (Natural Science)

基　　金：supported by the Natural Science Foundation of China(21662018);the National Undergraduate Innovation and Entrepreneurship Project(201610419006);the Foundation of State Key Laboratory of Theoretical and Computational Chemistry of Jilin University(2010)

摘　　要：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。For designing high-performance nonlinear optical （NLO） materials, two alkaline earth metal atoms were doped into the （NH2CH3）4 cluster to form the inorganic alkaline earth-based alkalides Be（NH2CH3）4M （M = Be, Mg, and Ca）. Similar to the alkalide characteristics of the synthesized Li^＋（NH2CH3）4Na^-, the NBO charges of the outer alkaline earth metal atoms are negative, which indicates these Be＋（NH2CH3）4M present unusual alkaline earth-based alkalide＇s features They also exhibit dramatically large static first hyperpolarizability （β0） up to 657794（6.58×10^5） au （Be（NH2CH3）4Be）. All the ,80 values of Be（NH2CH3）4M with alkaline earth-based alkalide features are much larger than that of the Li（NH2CH3）4M＇ （M＇ = Li, Na, and K） with alkalide features. These suggest that the alkaline earth metal atom doping is a well-performance method to enhance the NLO responses.

关 键 词：第一超极化率 碱金属化合物 碱土金属 

分 类 号：O641[理学—物理化学]