A Theoretical Investigation on Second-Order NLO Properties of Organic Substitutions of [Mo6O19]^2- and [MoW5O19]^2-

Abstract:

In this study, density functional theory (DFT) was used to calculate second-order polarizabilities and second-order polarizabilities densities of a series of organic substitution for Lindqvist-type polyoxometalates (POMs), and the nonlinear optical (NLO) properties was also analyzed. We found that βzzz has the main contribution to β value. The expansion of molecular structure on z-axis greatly increased second-order polarizabilities. Both the size of the organic segments and metal hybridization exert an influence on β value. The analysis on the second-order polarizabilities density is used to explain the NLO phenomenon. In the present investigation, metal hybridization and π-conjugation changed the contribution of βzzz value from different parts. The results of this work will contribute to the potential applications in high-performance NLO materials.

• Periodical: Materials Science Forum (Volume 960)
• Pages: 268-273
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.960.268
• Online since: June 2019
• Authors: Qi Li, Xiu Hua Yuan*
• Keywords: Density Functional Theory, Polyoxometalates, Second-Order Polarizabilities, Second-Order Polarizabilities Density

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