Pressure has an important effect on chemical bonds and their chemical properties. The atypical compounds NaCl_(3) and CsF_(3) are predicted to be stable at high pressure and show unique physical and chemical propertie...Pressure has an important effect on chemical bonds and their chemical properties. The atypical compounds NaCl_(3) and CsF_(3) 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 RbF_(2), RbF_(3), RbF_(4), and RbF_(5) in the pressure range of 0–300 GPa. In these stable compounds, homonuclear bondings of F_(3), F_(4), and F_(5) species are easily formed. The electron structure calculation showed that except for Fd-3 m phase of RbF_(2), these stable compounds are insulators and F 5 p orbitals play an important role in the Fermi level. It is interesting that the compounds RbF_(5) could be stable at nearly ambient pressure and 0 K which will stimulate experimental studies in the future.展开更多
基金supported by the National Natural Science Foundation of China (Grant No. 11674122)。
文摘Pressure has an important effect on chemical bonds and their chemical properties. The atypical compounds NaCl_(3) and CsF_(3) 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 RbF_(2), RbF_(3), RbF_(4), and RbF_(5) in the pressure range of 0–300 GPa. In these stable compounds, homonuclear bondings of F_(3), F_(4), and F_(5) species are easily formed. The electron structure calculation showed that except for Fd-3 m phase of RbF_(2), these stable compounds are insulators and F 5 p orbitals play an important role in the Fermi level. It is interesting that the compounds RbF_(5) could be stable at nearly ambient pressure and 0 K which will stimulate experimental studies in the future.
