%0 Journal Article
%T 富电子Al<sub>n</sub>Si<sub>12</sub><sub>?</sub><sub>n</sub>N<sub>12</sub> (n= 1，2和4)团簇的非线性光学特性研究<br>Theoretical Study on the Nonlinear Optical Properties of Electron Redundant Al<sub>n</sub>Si<sub>12</sub><sub>?</sub><sub>n</sub>N<sub>12</sub> (n = 1, 2 and 4) Clusters
%A 王金霞
%A 杨慧慧
%A 杨苗燕
%J Material Sciences
%P 861-866
%@ 2160-7621
%D 2024
%I Hans Publishing
%R 10.12677/ms.2024.146096
%X 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Al<sub>n</sub>Si<sub>12？n</sub>N<sub>12</sub> (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。<br />
The linear and nonlinear optical properties of Al<sub>n</sub>Si<sub>12？n</sub>N<sub>12</sub> (n = 1, 2 and 4) clusters are explored by using B3LYP and CAM-B3LYP. The results show that Al<sub>n</sub>Si<sub>12？n</sub>N<sub>12</sub> 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.
%K Al<sub>n</sub>Si<sub>12?n</sub>N<sub>12</sub>团簇，超极化率，非线性光学<br>Al<sub>n</sub>Si<sub>12?n</sub>N<sub>12</sub> Clusters
%K Hyper-Polarizability
%K Nonlinear Optical Property
%U http://www.hanspub.org/journal/PaperInformation.aspx?PaperID=89810