The Influence of Hydrogen Bonding on the Nonlinear Optical Properties of a Semiorganic Material NH4B

• 作 者: ChenLei[1]ZhihuaYang[2]BingbingZhang[1]Ming-HseinLee[3]QunJing[1]ZhaohuiChen[2]Xu-ChuHuang[2]YingWang[2]ShiliePan[2]MuhammadRamzanSaeedAshrafJanjua[4]
• 机 构: Key Laboratory of Functional Materials and Devices for Special Environments of CAS,Xinjiang Technica
• 出 处: 第八届国际分子模拟与信息技术应用学术会议
• 发表日期: 2016年期

　　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.