A Nitrate Nonlinear Optical Crystal Pb16(OH)16(NO3)16 with a Large Second-Harmonic Generation Response

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• 作者：Lixian Chang ; Li Wang ; Xin Su ; Shilie Pan ; Reshalaiti Hailili ; Hongwei Yu ; Zhihua Yang
• 刊名：Inorganic Chemistry
• 出版年：2014
• 出版时间：April 7, 2014
• 年：2014
• 卷：53
• 期：7
• 页码：3320-3325
• 全文大小：333K
• 年卷期：v.53,no.7(April 7, 2014)
• ISSN：1520-510X

文摘

A noncentrosymmetric nitrate, Pb₁₆(OH)₁₆(NO₃)₁₆, has been obtained using a hydrothermal method. It is constructed of [Pb₄(OH)₄]⁴⁺ cubanes and nitrate form the overall three-dimensional structure via weak Pb鈥揙 bonds. Powder second-harmonic generation (SHG) using the Kurtz鈥揚erry technique shows that Pb₁₆(OH)₁₆(NO₃)₁₆ is type I phase-matchable, and the measured SHG coefficient was 3.5 times that of KH₂PO₄. The direction and magnitude of the dipole moments in PbO_n polyhedra and [NO₃]^{鈭?/sup> triangles of Pb₁₆(OH)₁₆(NO₃)₁₆ have been quantified using the bond-valence approach, which shows that the large SHG response originates from the cooperation of PbO_n polyhedra and [NO₃]鈭?/sup> triangles. The band structure and density of states as well as electron density difference are calculated on the basis of density functional theory.}