Density Functional Theory Studies on the Second-order Nonlinear Optical Properties of [V12O32](4-) and Its Alkali Metal Cation and Protonated Derivatives

作者：Lin Yan; Zhang Ting; Yan Li-Kai^*; Su Zhong-Min

来源：Chemical Journal of Chinese Universities, 2013, 34(3): 615-620.

DOI：10.7503/cjcu20120688

• Vanadium polyanion
• Nonlinear optical property
• Protonation
• Density functional theory

The geometrical structures and second-order nonlinear optical (NLO) properties of [V12O32](4-) [ V12O32 M](3-) (M = Li+, Na+, K+) and the protonated derivatives were investigated via density functional theory (DFT) method. The results show that the alkali metal cation W. has little effect on the geometrical structure of the system and the first hyperpolarizability(beta(0)). However, the different positions and different orientations of the protons have different impact on beta(0) values. Compared with [V12O32](4-) the beta(0) values of the protonated systems, in which the middle bridging oxygen atoms are protonated, increase significantly. Besides, when the middle bridging oxygen atoms are protonated, meanwhile the protons point to inside of the bowl, this complex exhibits the largest beta(0) value.

• 出版日期2013-3-10
• 单位东北师范大学