探索一种新的短波长非线性光学化物材料,其特征是前所未有的极性cis-Zr6F34群
Mei Yan1, Ru-Ling Tang1, Wen-Dong Yao1
1School of Chemistry and Chemical Engineering, Yangzhou University 180 Siwangting Road Yangzhou 225002 P. R. China rltang@yzu.edu.cn spguo@yzu.edu.cn.
Chemical science
|February 26, 2024
概括
一种新的富含的化物K3Ba2Zr6F31显示出作为非线性光学 (NLO) 材料的前景. 这种材料具有深度紫外线切断和适度的第二和生成响应,使其适合NLO应用.
科学领域:
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
- 非线性光学是非线性光学.
背景情况:
- 传统的化物很少被用于具有深紫外线 (UV) 切断的非线性光学 (NLO) 材料.
- 理论研究表明,ZrF8十二面体具有有利于NLO应用的特性,例如高极化性异构和双折射.
研究的目的:
- 为了合成和描述一种新的富含的化物材料,K3Ba2Zr6F31.
- 研究这种新材料在非线性光学应用中的潜力,特别是那些需要深度紫外线切断的应用.
主要方法:
- 通过将ZrF8组合成非中心的cis-[Zr6F34]10-集群,合成K3Ba2Zr6F31.
- 光学属性的实验性表征,包括紫外线切断,第二生成 (SHG),双折射和透明窗口.
- 第一个原理计算,以了解晶体结构和NLO特性之间的关系.
主要成果:
- 成功合成了K3Ba2Zr6F31,其中包括非中心的cis-[Zr6F34]10-集群.
- 该材料具有短的紫外线切断边缘 (<200 nm) 和适度的SHG响应 (0.5 × KH2PO4).
- 它还显示出显著的双折 (0.08在1064nm) 和一个宽的透明度窗口 (2.521.1μm).
结论:
- 由ZrF8十二面体构成的cis-[Zr6F34]10-集群被确定为材料大带间隙和SHG反应的主要贡献者.
- 基于Zr的化物代表了一种有前途的新材料类,用于开发具有深紫外线切断能力的高效NLO应用.
更多相关视频
相关概念视频
02:42Ionic Crystal Structures
14.3K
Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
14.3K
02:42Valence Bond Theory
8.6K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
8.6K
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
42.5K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
42.5K
02:58Crystal Field Theory - Octahedral Complexes
26.5K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
26.5K
03:07Electron Affinity
35.5K
The electron affinity (EA) is the energy change for adding an electron to a gaseous atom to form an anion (negative ion).
35.5K
04:01VSEPR Theory and the Effect of Lone Pairs
42.3K
Effect of Lone Pairs of Electrons on Molecule Geometry
42.3K