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Cs3VO(O2)2CO3: an exceptionally thermostable carbonatoperoxovanadate with an extremely large second-harmonic generation response†
Chemical Science ( IF 7.6 ) Pub Date : 2018-09-24 00:00:00 , DOI: 10.1039/c8sc03672a
Guohong Zou 1 , Zhien Lin 1 , Hongmei Zeng 1 , Hongil Jo 2 , Seong-Ji Lim 3 , Tae-Soo You 3 , Kang Min Ok 2
Affiliation  

A novel nonlinear optical (NLO) carbonatoperoxovanadate, Cs3VO(O2)2CO3, with an exceptionally high thermostability was successfully synthesized by introducing highly polarizable Cs+ cations and inorganic polydentate carbonate anions into asymmetric peroxovanadates. The structure of Cs3VO(O2)2CO3 is composed of distorted [VO(O2)2CO3]3− units and charge balancing Cs+ cations. The title compound exhibits the largest NLO intensity ever found in the current carbonate NLO materials, i.e., 23.0 times that of KH2PO4 (KDP). The remarkably strong second-harmonic generation (SHG) response originates from the synergistic effect of the exceedingly polarizable Cs+ cations, distortive polyhedra of the V5+ cation, delocalized π orbitals in CO3 groups, and distorted localized π orbitals in O2 groups. First-principles calculations indicated that introducing the polarizable cations into peroxovanadates not only induces the enhancement of the SHG response but also improves the thermal stability of the framework.

中文翻译:

Cs3VO(O2)2CO3:一种极其耐热的碳过氧钒酸盐,具有极大的二次谐波产生响应†

通过将高度极化的 Cs +阳离子和无机多齿碳酸盐阴离子引入不对称过氧钒酸盐中,成功合成了一种新型非线性光学 (NLO) 碳过氧钒酸盐 Cs 3 VO(O 2 ) 2 CO 3,具有极高的热稳定性。Cs 3 VO(O 2 ) 2 CO 3的结构由畸变的[VO(O 2 ) 2 CO 3 ] 3-单元和电荷平衡的Cs +阳离子组成。标题化合物表现出在当前碳酸盐 NLO 材料中发现的最大 NLO 强度,一世。即KH 2 PO 4 (KDP)的23.0倍。非常强的二次谐波产生 (SHG) 响应源于过度极化的 Cs +阳离子、V 5+阳离子的扭曲多面体、CO 3基团中的离域 π 轨道和 O 2基团中扭曲的局部 π 轨道的协同效应. 第一性原理计算表明,将可极化阳离子引入过氧化钒酸盐中,不仅可以增强 SHG 响应,还可以提高框架的热稳定性。
更新日期:2018-09-24
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