Explorations of a Series of Second Order Nonlinear Optical Materials Based on Monovalent Metal Gold(III) Iodates
Explorations of a Series of Second Order Nonlinear Optical Materials Based on Monovalent Metal Gold(III) Iodates
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系列基于单价金属碘酸金(III)的二阶非线性光学材料的探索
DOI：
10.1021/ic401891f
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发表时间：
2013-10-07
影响因子：
4.6
通讯作者：
Mao, Jiang-Gao
中科院分区：
文献类型：
--
作者：
Huang, Chao;Hu, Chun-Li;Mao, Jiang-Gao
报道了一系列单价金属金碘酸盐的合成、晶体结构和表征，即α-NaAu(IO)(4)、β-NaAu(IO)(4)、RbAu(IO)(4)、α-CsAu(IO)(4)、β-CsAu(IO)(4)和AgAu(IO)(4)。它们的结构特征是Au(IO3)(4)(-)阴离子被碱金属离子或银(I)离子分开。在极性的α-NaAu(IO3)(4)、RbAu(IO3)(4)和α-CsAu(IO3)(4)中的Au(IO3)(4)(-)阴离子是极性的，所有四个碘酸盐基团都只位于AuO4正方形平面(顺式构型)的上方或下方。α-NaAu(IO_3)(4)、RbAu(IO_3)(4)和α-CsAu(IO_3)(4)分别表现出1.17x、1.33x和1.17x KTP(KTiOPO_4)的中等强度的二次谐波(SHG)响应，并且这三种材料都是I类相匹配的。中心对称的β-NaAu(IO3)(4)、β-CsAu(IO3)(4)和Au(IO3)(4)中的Au(IO3)(4)(-)阴离子是非极性的，Au(IO3)(4)(-)阴离子的四个碘酸根位于AuO4正方形平面(反式构型)的上方和下方。测量了它们的红外光谱、紫外光谱、发光和铁电性质，并用CASTEP总能量程序对其光学性质进行了基于密度泛函理论(DFT)的理论计算。
The syntheses, crystal structures, and characterizations of a series of monovalent metal gold(III) iodates, namely, alpha-NaAu(IO3)(4), beta-NaAu(IO3)(4), RbAu(IO3)(4), alpha-CsAu(IO3)(4), beta-CsAu(IO3)(4), and AgAu(IO3)(4) are reported. Their structures feature Au(IO3)(4)(-) anions that are separated by alkali metal ions or silver(I) ions. The Au(IO3)(4)(-) anions in the polar alpha-NaAu(IO3)(4), RbAu(IO3)(4), and alpha-CsAu(IO3)(4) are polar with all four iodate groups being located only above (or below) the AuO4 square plane (cis-configuration). alpha-NaAu(IO3)(4), RbAu(IO3)(4), alpha-CsAu(IO3)(4) display moderate strong Second-Hamonic Generation (SHG) responses of 1.17 x, 1.33 x, and 1.17 x KTP (KTiOPO4), respectively, and all three materials are type-I phase-matchable. The Au(IO3)(4)(-) anions in centrysymmetric beta-NaAu(IO3)(4), beta-CsAu(IO3)(4), and Au(IO3)(4) are nonpolar with the four iodate groups of the Au(IO3)(4)(-) anion being located both above and below the AuO4 square plane (trans- configuration). IR and UV spectra, luminescent and ferroelectric properties have also been measured, Theoretical calculations of their optical properties based on density functional theory (DFT) methods were performed by using the CASTEP total-energy code.