期刊
INORGANIC CHEMISTRY
卷 53, 期 7, 页码 3320-3325出版社
AMER CHEMICAL SOC
DOI: 10.1021/ic402404a
关键词
-
资金
- 973 Program of China [2012CB626803]
- National Natural Science Foundation of China [U1129301, 51172277, 21101168, 21371147, 21365021, 11104344]
- Main Direction Program of Knowledge Innovation of the Chinese Academy of Sciences [KJCX2-EW-H03-03]
- One Hundred-Talent Progrm of the Chinese Academy of Sciences
- High Technology Research & Development Program of Xinjiang [201116143]
- Science and Technology Project of Urumqi [G121130002]
- Xinjiang Science Funds for Distinguished Young Scientists [2013711009]
- Inorganic chemistry key disciplines and Key Laboratory of Pollution Monitoring, and Control of Xinjiang Normal University
- [201130111]
A noncentrosymmetric nitrate, Pb-16(OH)(16)(NO3)(16), has been obtained using a hydrothermal method. It is constructed of [Pb-4(OH)(4)](4+) cubanes and nitrate form the overall three-dimensional structure via weak Pb-O bonds. Powder second-harmonic generation (SHG) using the Kurtz-Perry technique shows that Pb-16(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 PbOn polyhedra and [NO3](-) triangles of Pb-16(OH)(16)(NO3)(16) have been quantified using the bond-valence approach, which shows that the large SHG response originates from the cooperation of PbOn polyhedra and [NO3](-) triangles. The band structure and density of states as well as electron density difference are calculated on the basis of density functional theory.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据