Inorganic Supramolecular Compounds with 3-D Chiral Frameworks Show Potential as Both Mid-IR Second-Order Nonlinear Optical and Piezoelectric Materials

被引:111
作者
Jiang, Xiao-Ming [1 ,2 ]
Zhang, Ming-Jian [1 ]
Zeng, Hui-Yi [1 ]
Guo, Guo-Cong [1 ]
Huang, Jin-Shun [1 ]
机构
[1] Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China
[2] Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
关键词
STRONG 2ND-HARMONIC GENERATION; AB-INITIO CALCULATION; CRYSTAL-STRUCTURE; ELECTRONIC-STRUCTURE; LINEAR-RESPONSE; GROUND-STATE; CHEMISTRY; 1ST-PRINCIPLES; GAS; RB;
D O I
10.1021/ja107921a
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Two inorganic supramolecular compounds, (Hg-6-P-3)(In2Cl9) (1) and (Hg8As4)(Bi3Cl13) (2), which have chiral 3-D host frameworks with guest moieties filling the helical tunnels, have been synthesized. They both have large second-harmonic generation efficiencies, and compound 2 also exhibits obvious single-crystal piezoelectric performance. Theoretical studies from first-principles calculations were performed on their nonlinear optical (NLO) and piezoelectric properties, and results indicate that good NLO and piezoelectric materials can be obtained by designing both complicated polycations and polyanions with large molecular polarizability as components rather than traditional single polyanions.
引用
收藏
页码:3410 / 3418
页数:9
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