Zhu Linsheng, Xue Kaijing, Hou Jianhua
School of Materials Science and Engineering, Changchun University of Science and Technology, Changchun, 130022, China.
J Mol Model. 2019 May 8;25(6):150. doi: 10.1007/s00894-019-4042-3.
With the aid of ab initio calculations at the MP2 level of theory, a novel type of alkaline-earthides, namely Li(NH)M (M = Be, Mg, Ca), has been theoretically designed and investigated. These compounds possess a similar geometric structure, in which the alkali-metal cation Li lies near the center of the cagelike (NH) complexant and the alkaline-earth anion M is located outside. All the proposed alkaline-earthides exhibit extremely large static first hyperpolarizability (β) up to 8.01 × 10 au, indicating that they can be considered as novel NLO molecules with high performance. The calculated results reveal that the alkaline-earth atom is more suitable to serve as excess electron acceptor in excess electron compounds for increasing the β value. We hope that our study can attract more research interest in alkaline-earthides and further experimental research.
借助MP2理论水平的从头算计算，从理论上设计并研究了一种新型碱土金属化合物，即Li(NH)M（M = Be、Mg、Ca）。这些化合物具有相似的几何结构，其中碱金属阳离子Li位于笼状(NH)络合剂的中心附近，而碱土金属阴离子M位于外部。所有提出的碱土金属化合物都表现出极大的静态第一超极化率（β），高达8.01×10 au，这表明它们可被视为具有高性能的新型非线性光学分子。计算结果表明，碱土原子更适合作为过量电子化合物中过量电子的受体，以提高β值。我们希望我们的研究能够吸引更多对碱土金属化合物的研究兴趣以及进一步的实验研究。
