Theoretical study on the second-order nonlinear optical properties of gold (III) alkyl complexes |
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Authors: | Chunsheng Qin Guochun Yang Liang Zhao Shiling Sun Yongqing Qiu Zhongmin Su Yulan Zhu |
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Affiliation: | 1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, 5628#, RenMin Road, Changchun 130024, PR China;2. Department of Chemistry, Jiangsu Province Key Laboratory for Chemistry of Low-dimensional Materials, Huaiyin Teachers College, Huaiyin 223300, PR China |
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Abstract: | The equilibrium geometries of gold (III) alkyl complexes are optimized by DFT/B3LYP method. On the basis of the optimized structures, the electronic structures and second-order nonlinear optical properties are calculated by using time-dependent density-functional theory (TDDFT) combined with the sum-over-states (SOS) method. The results show that these complexes possess remarkably larger molecular second-order polarizabilities compared with the typical organometallic and organic complexes. The analysis suggests that charge transfer from the z-axis directions plays a key role in the second-order nonlinear optical response. Moreover, different ancillary ligands can substantially adjust the second-order nonlinear optical response. Thus, it can be concluded that these complexes will be hopeful candidates for the second-order nonlinear optical materials from the standpoint of high transparency, relatively large β values and small dispersion behaviors. |
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