Novel rubidium polyfluorides with F3, F4, and F5 species

doi:10.1088/1674-1056/abefc6

中国物理B ›› 2021, Vol. 30 ›› Issue (6): 66102-066102.doi: 10.1088/1674-1056/abefc6

Novel rubidium polyfluorides with F₃, F₄, and F₅ species

Ziyue Lin(林子越), Hongyu Yu(于洪雨), Hao Song(宋昊), Zihan Zhang(张子涵), Tianxiao Liang(梁天笑), Mingyang Du(杜明阳), and Defang Duan(段德芳)^†

State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China

收稿日期:2021-02-19 修回日期:2021-03-14 接受日期:2021-03-18 出版日期:2021-05-18 发布日期:2021-05-20
通讯作者: Defang Duan E-mail:duandf@jlu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11674122).

Novel rubidium polyfluorides with F₃, F₄, and F₅ species

Ziyue Lin(林子越), Hongyu Yu(于洪雨), Hao Song(宋昊), Zihan Zhang(张子涵), Tianxiao Liang(梁天笑), Mingyang Du(杜明阳), and Defang Duan(段德芳)^†

State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China

Received:2021-02-19 Revised:2021-03-14 Accepted:2021-03-18 Online:2021-05-18 Published:2021-05-20
Contact: Defang Duan E-mail:duandf@jlu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11674122).

1. 2021-066102-SI.pdf(258KB)

摘要/Abstract

摘要： Pressure has an important effect on chemical bonds and their chemical properties. The atypical compounds NaCl₃ and CsF₃ are predicted to be stable at high pressure and show unique physical and chemical properties. By using ab initio random structure searching and density functional theory calculations, we predicted multiple thermodynamically stable atypical compounds, which are RbF₂, RbF₃, RbF₄, and RbF₅ in the pressure range of 0-300 GPa. In these stable compounds, homonuclear bondings of F₃, F₄, and F₅ species are easily formed. The electron structure calculation showed that except for Fd-3m phase of RbF₂, these stable compounds are insulators and F 5p orbitals play an important role in the Fermi level. It is interesting that the compounds RbF₅ could be stable at nearly ambient pressure and 0 K which will stimulate experimental studies in the future.

关键词: high pressure, crystal structure, electron properties, chemical bonds

Abstract: Pressure has an important effect on chemical bonds and their chemical properties. The atypical compounds NaCl₃ and CsF₃ are predicted to be stable at high pressure and show unique physical and chemical properties. By using ab initio random structure searching and density functional theory calculations, we predicted multiple thermodynamically stable atypical compounds, which are RbF₂, RbF₃, RbF₄, and RbF₅ in the pressure range of 0-300 GPa. In these stable compounds, homonuclear bondings of F₃, F₄, and F₅ species are easily formed. The electron structure calculation showed that except for Fd-3m phase of RbF₂, these stable compounds are insulators and F 5p orbitals play an important role in the Fermi level. It is interesting that the compounds RbF₅ could be stable at nearly ambient pressure and 0 K which will stimulate experimental studies in the future.

Key words: high pressure, crystal structure, electron properties, chemical bonds

中图分类号: (Crystallographic aspects of phase transformations; pressure effects)

61.50.Ks

71.20.-b (Electron density of states and band structure of crystalline solids) 82.33.Pt (Solid state chemistry)

Ziyue Lin(林子越), Hongyu Yu(于洪雨), Hao Song(宋昊), Zihan Zhang(张子涵), Tianxiao Liang(梁天笑), Mingyang Du(杜明阳), and Defang Duan(段德芳). Novel rubidium polyfluorides with F₃, F₄, and F₅ species[J]. 中国物理B, 2021, 30(6): 66102-066102.

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Novel rubidium polyfluorides with F₃, F₄, and F₅ species

Novel rubidium polyfluorides with F₃, F₄, and F₅ species

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