井冈山大学学报（自然科学版）2017，Vol.38Issue(3)：30-38,44,10.DOI:10.3969/J.issn.1674-8085.2017.03.006
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
THEORETICAL RESEARCH ON STATIC FIRST HYPERPOLARIZABILITIES OF ALKALINE EARTH-BASED INORGANIC ALKALIDES Be(NH2CH3)4M (M = Be, Mg And Ca)
摘要
Abstract
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 × 105) au (Be(NH2CH3)4Be). All the β0 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Key words
static first hyperpolarizability/ inorganic alkalide/ alkaline earth分类
化学化工引用本文复制引用
吕翔,王科,张伟明,王银锋,黄俭根..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[J].井冈山大学学报（自然科学版）,2017,38(3):30-38,44,10.基金项目
This work was supported by the NaturalScience Foundation of China (21662018), the National Undergraduate Innovation and Entrepreneurship Project (201610419006), and the Foundation of State Key Laboratory of Theoretical and Computational Chemistry of Jilin University (2010). （21662018）
