DFT Study on the Second-Order Nonlinear Optical Property of 12-Vertex Close-Carborane Derivatives
DFT Study on the Second-Order Nonlinear Optical Property of 12-Vertex Close-Carborane Derivatives
复制标题
12顶点密碳硼烷衍生物二阶非线性光学性质的DFT研究
DOI：
10.1002/qua.22455
复制
发表时间：
2011-04-01
影响因子：
2.2
通讯作者：
Su, Zhong-Min
中科院分区：
文献类型：
--
作者：
Fan, Min;Sun, Shi-Ling;Su, Zhong-Min
采用密度泛函理论（DFT）BHandHLYP方法，在6- 31 G（d）水平上优化了12顶点取代碳硼烷的结构.采用有限场方法研究了它们的二阶非线性光学系数。并对体系的电子能谱进行了分析。结果表明，碱金属取代的碳硼烷具有较大的第一超极化率（β（tot）），比未取代的碳硼烷（14.5a.u）大2-3个数量级。然而，对于卤素和有机基团取代的系统，β（tot）值仅提高一个数量级。碱金属取代后碳硼烷的β值明显提高。这项研究可能会引发探索一个新的繁荣领域的可能性，即，用于NLO应用的碱金属取代的碳硼烷。(C)2010 Wiley Periodicals，Inc. Int J Quantum Chem 111：1039-1047，2011
Density functional theory (DFT) BHandHLYP method based on the 6-31G(d) level was employed to optimize the structures of 12-vertex substituted carboranes. The finite field (FF) method was adopted to study their second-order nonlinear optical coefficients. Moreover, the electron spectra of systems were analyzed. The results show carboranes with alkali-metal substituted have considerably large first hyperpolarizability (beta(tot)) values which is 2-3 order of magnitude larger than that of unsubstituted carborane (14.5 a.u). For halogen and organic group substituted systems, however, the beta(tot) values are only enhanced by one order of magnitude. The beta values of carboranes obviously enhance after alkali-metal substitution. This study may evoke the possibility to explore a new thriving area, i.e., alkali-metal substituted carboranes for NLO application. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 1039-1047, 2011