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

doi:10.7503/cjcu20120688

Abstract

Abstract:

The geometrical structures and second-order nonlinear optical(NLO)properties of [V₁₂O₃₂]^4-, [V₁₂O₃₂M]^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 M⁺ has little effect on the geometrical structure of the system and the first hyperpolarizability(β₀). However, the different positions and different orientations of the protons have different impact on β₀ values. Compared with [V₁₂O₃₂]^4-, the β₀ values of the protonated systems, in which the middle bridging oxygen atoms are protonated, increase significantly.

Key words: Vanadium polyanion, Nonlinear optical property, Protonation, Density functional theory

CLC Number:

O641

TrendMD:

LIN Yan, ZHANG Ting, YAN Li-Kai, SU Zhong-Min. Density Functional Theory Studies on the Second-order Nonlinear Optical Properties of [V₁₂O₃₂]^4- and Its Alkali Metal Cation and Protonated Derivatives[J]. Chem. J. Chinese Universities, 2013, 34(3): 615.

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

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