The Influence of Hydrogen Bonding on the Nonlinear Optical Properties of a Semiorganic Material NH4B”D-(+)-C4H4O5”2·H2O:A Theoretical Perspective

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(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.

作者: Chen Lei Zhihua Yang Bingbing Zhang Ming-Hsein Lee Qun Jing Zhaohui Chen Xu-Chu Huang Ying Wang Shilie Pan Muhammad Ramzan Saeed Ashraf Janjua

作者单位: Key Laboratory of Functional Materials and Devices for Special Environments of CAS,Xinjiang Technica Key Laboratory of Functional Materials and Devices for Special Environments of CAS,Xinjiang Technica Key Laboratory of Functional Materials and Devices for Special Environments of CAS,Xinjiang Technica Key Laboratory of Functional Materials and Devices for Special Environments of CAS,Xinjiang Technica

会议类型: 国内会议

会议名称: 第八届国际分子模拟与信息技术应用学术会议

会议地点: 大连

会议语种:英文

页码: 931-939

在线出版日期: 2016-09-24（万方平台首次上网日期，不代表论文的发表时间）