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题名: The influence of hydrogen bonding on the nonlinear optical properties of a semiorganic material NH4B[D-(+)-C4H4O5](2)center dot H2O: a theoretical perspective
作者: Lei, Chen; Yang, Zhihua; Zhang, Bingbing; Lee, Ming-Hsein; Jing, Qun; Chen, Zhaohui; Huang, Xu-Chu; Wang, Ying; Pan, Shilie; Janjua, Muhammad Ramzan Saeed Ashraf
通讯作者: Yang, ZH
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2014
DOI: 10.1039/c4cp02539c
卷: 16, 期:37, 页:20089-20096
收录类别: SCI
资助者: "Western Light Joint Scholar Foundation" Program of Chinese Academy of Sciences;National Key Basic Research Program of China ;National Natural Science Foundation of China;High-level Professional and Technical Personnel of Autonomous region;
摘要: In this work, a potential semiorganic nonlinear optical candidate NH4B[D-(+)-(C4H4O5)](2)center dot H2O (NBC) has been studied using Density Functional Theory. The origin of the second harmonic generation (SHG) effect of NBC crystals for the NH4B[D-(+)-(C4H4O5)](2)center dot H2O molecular complex is explained by employing a combination of the density of states, SHG density and molecular orbital analysis. It reveals a way in which the organic and ammonium groups affect the SHG processes in a significantly different manner in the crystals and the molecular complex. In particular, the role of hydrogen bonding interaction in influencing the electronic structure and nonlinear optical properties is explicitly identified and explained.
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内容类型: 期刊论文
URI标识: http://ir.xjipc.cas.cn/handle/365002/3814
Appears in Collections:中国科学院特殊环境功能材料与器件重点试验室_期刊论文

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作者单位: Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Funct Mat & Devices Special Environm, Xinjiang Key Lab Elect Informat Mat & Devices, Urumqi 830011, Peoples R China;Univ Chinese Acad Sci, Beijing 100049, Peoples R China;Tamkang Univ, Dept Phys, Taipei 25137, Taiwan;Univ Sargodha, Dept Chem, Sargodha 40100, Pakistan

Recommended Citation:
Lei, Chen,Yang, Zhihua,Zhang, Bingbing,et al. The influence of hydrogen bonding on the nonlinear optical properties of a semiorganic material NH4B[D-(+)-C4H4O5](2)center dot H2O: a theoretical perspective[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2014,16(37):20089-20096.
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文件名: The influence of hydrogen bonding on the nonlinear optical properties of a semiorganic material NH4B[D-(+)-C4H4O5]2·H2O a theoretical perspective.pdf
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