【摘 要】
：
In this research work,a potential semiorganic nonlinear optical candidate NH4B[D-(+)-C4H4O5)]2·H2O(NBC)has been studied by means of Density Functional Theory.The origin of second harmonic generation(S
【机 构】
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Key Laboratory of Functional Materials and Devices for Special Environments of CAS,Xinjiang Technica
【出 处】
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第八届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
In this research work,a potential semiorganic nonlinear optical candidate NH4B[D-(+)-C4H4O5)]2·H2O(NBC)has been studied by means of Density Functional Theory.The origin of second harmonic generation(SHG)effect of NBC crystal in terms of NH4B[D-(+)-C4H4O5)]2·H2O molecular complex is explained by employing a combination of the density of states,SHG density and molecular orbital analysis.It reveals a way that the organic and ammonium groups affect the SHG processes with a significant difference between crystals and molecular complex.In particular,the role of hydrogen bonding interaction in influencing the electronic structure and nonlinear optical properties is explicitly identified and clarified.
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