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Material Sciences 2024
富电子AlnSi12?nN12 (n= 1，2和4)团簇的非线性光学特性研究
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Abstract:
本文采用密度泛函理论的B3LYP和CAM-B3LYP方法，详细计算和研究了AlnSi12？nN12 (n = 1，2和4)团簇的线性和非线性光学特征。由第一超极化率的计算结果表明，非对称的体系在外场中容易极化，具有较高的超极化率，因此以SiN为基础的Al掺杂笼状结构在非线性光学材料方面有潜在应用。
The linear and nonlinear optical properties of AlnSi12？nN12 (n = 1, 2 and 4) clusters are explored by using B3LYP and CAM-B3LYP. The results show that AlnSi12？nN12 cages large hyper-polarizabilities and so potential applications as nonlinear optical materials. As the lone pair electrons are loosely bond, and are easily polarized in electric field.
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