摘要
采用密度泛函理论(DFT)的BP86方法,对[Mo_(7)O_(24)]^(6-)(体系1)及Ag(2,2-bipy)[Mo_(7)O_(24)]两种异构体(体系2和3)进行了几何结构优化,其中[Mo_(7)O_(24)]^(6-)几何结构与实验值吻合较好.对体系2和3进行片断分析,发现体系3两个片段键能比体系2大了3.82 eV,这说明体系3中POMs与Ag(2,2-bipy)结合得更加牢固,也说明体系3比体系2更稳定.在静电场为零(ω=0)的条件下,运用DFT方法计算了Ag(2,2-bipy)[Mo_(7)O_(24)]两种异构体的二阶非线性光学系数β_(vec)值.结果表明:它们具有较大的二阶非线性光学系数,体系2的β_(vec)值大于体系3,说明体系2更有利于电荷转移.
[Mo_(7)O_(24)]^(6-)(system 1)and Ag(2,2-bipy)[Mo_(7)O_(24)](system 2-3)were optimized by DTF(BP86).The geometrical structure of[Mo_(7)O_(24)]^(6-)agrees well with the experimental data.It is found that the bond energy of two fragments of system 3 is 3.82 eV larger than that of system 2,This indicates that the combination of POMs and Ag(2,2-bipy)is stronger in system 3.When the net electric field is zero.The second-order nonlinear optics coefficients of Ag(2,2-bipy)[Mo_(7)O_(24)]were calculated by DFT method.The results show that they have larger second-order nonlinear optics coefficients,and the β_(vec) value of system 2 is greater than that of system 3,indicating that system 2 is more favorable for charge transfer.
作者
石绍庆
李亚军
SHI Shao-qing;LI Ya-jun(Academic Periodical Press,Northeast Normal University,Changchun 130117,China)
出处
《东北师大学报（自然科学版）》
CAS
北大核心
2023年第2期99-103,共5页
Journal of Northeast Normal University(Natural Science Edition)
基金
国家自然科学基金资助项目(2057306)
过渡金属与杂多酸配合物的理论研究横向课题资助项目(2022003)。
关键词
多金属氧酸盐
非线性光学
密度泛函理论
polyoxometelates
nonlinear optical properties
density functional theory
