富电子AlnSi12?nN12 (n= 1，2和4)团簇的非线性光学特性研究
Theoretical Study on the Nonlinear Optical Properties of Electron Redundant AlnSi12?nN12 (n = 1, 2 and 4) Clusters
DOI: 10.12677/ms.2024.146096, PDF,    科研立项经费支持
作者: 王金霞：重庆移通学院，公共基础教学部，重庆；杨慧慧*, 杨苗燕：西安航空学院，理学院，陕西 西安
关键词: AlnSi12?nN12团簇；超极化率；非线性光学；AlnSi12?nN12 Clusters； Hyper-Polarizability； Nonlinear Optical Property
摘要: 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。
Abstract: 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.
文章引用：王金霞, 杨慧慧, 杨苗燕. 富电子AlnSi12?nN12 (n= 1，2和4)团簇的非线性光学特性研究[J]. 材料科学, 2024, 14(6): 861-866. https://doi.org/10.12677/ms.2024.146096

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