Prediction of stable radon fluoride molecules and geometry optimization using first-principles calculations

Area of Science:

• Chemistry
• Physics
• Materials Science

Background:

• Noble gases, including radon, are known for their low reactivity due to closed valence shells.
• Previous research suggests noble gas compounds can form with elements possessing high electron affinity, like fluorine.
• Radon's radioactivity and short half-life limit experimental studies of its chemical properties.

Purpose of the Study:

• To investigate the formation and stability of radon-fluorine molecules using computational methods.
• To predict possible compositions of radon fluorides.
• To explore potential applications in environmental radioactivity management.

Main Methods:

• First-principles calculations were employed to study radon molecule formation.
• A crystal structure prediction approach was used to identify potential radon fluoride compositions.
• Coupled-cluster calculations determined the stability and symmetry of radon hexafluoride (RnF6).

Main Results:

• Computational predictions indicate the stabilization of radon di-, tetra-, and hexafluorides.
• Radon hexafluoride (RnF6) is predicted to stabilize with octahedral (Oh) symmetry, contrasting with xenon hexafluoride (XeF6).
• Vibrational spectra for predicted radon fluorides were generated as a reference.

Conclusions:

• The calculated molecular stability of radon di-, tetra-, and hexafluoride provides a theoretical foundation for experimental investigations.
• This work may pave the way for advancements in radon chemistry and its technological applications.
• The findings contribute to the understanding of noble gas chemistry and compound formation.