碱金属原子取代同额外电子的协同效应对苯分子体系的一阶超极化率的有效改善
首发时间:2014-11-02
摘要:本文在MP2水平下研究了系列碱金属原子掺杂苯分子体系的结构和非线性光学性质。计算结果发现碱金属盐效应(C6H5-M (M=Li, Na, K),β0=1223~4226 au)和额外电子效应(M@C6H6 (M=Li, Na, K), β0=1367~13930 au)都能有效改善相应体系的非线性光学响应;相对于Li原子,较重的碱金属Na和K原子掺杂能产生更大的一阶超极化率。尤其,同单一的盐效应和额外电子效应相比,两者的协同效应能更显著地提高体系(M@C6H5-M' (M/M'=Li, Na, K),β0=11538~589411 au)的非线性光学响应,其一阶超极化率β0值约是前两者之和的3.4~32.5倍。并且,协同体系的β0值也随着碱金属原子序数增加而增大。无疑,本文的研究提供了一个新的方法去有效改善π共轭体系的非线性光学性质,能为新的高性能非线性光学材料设计提供有价值的理论线索。
关键词: 非线性光学响应 一阶超极化率 碱金属原子 协同效应
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The synergistic effect of alkali atom substitution and electride effectively improve the first hyperpolarizability of benzene system
Abstract:Under the ab initio MP2 theory level, we have investigated structures and nonlinear optical (NLO) properties for series of the doped benzene systems with alkali atoms. The computed results revealed that both the alkali metal salt effect (C6H5-M (M=Li, Na, K), β0=1223~4226 au)and electride effect (M@C6H6 (M=Li, Na, K), β0=1367~13930 au) can effectively improve the NLO responses of doped systems, where employing the heavier alkali Na and K atoms can more effectively enhance the first hyperpolarizability than the lighter Li atom. Particularly, compared with the sole salt effect or excess electron, their synergistic effect can more significantly enhance of the NLO responses of systems (M@C6H5-M' (M/M'=Li, Na, K), β0=11538~589411 au), whose β0 values are 3.4~32.5 times as large as the addition of β0 values for the corresponding sole system. Additionally, the β0 values of M@C6H5-M' systems can also increase with the increase of the atomic number of alkali atom. Undoubtedly, this work can provide a new strategy to effectively improve the NLO properties of the π-conjugated systems, which will be advantageous for promoting the design of the new high-performance NLO materials.
Keywords: NLO response first hyperpolarizabilitty alkali metal atom synergistic effects
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No.4615510101252014****
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