Noble gas monoxides stabilized in a dipolar cavity: a theoretical study

Area of Science:

• Computational Chemistry
• Materials Science

Background:

• Previous theoretical work demonstrated stabilization of Helium Oxide (HeO) within a ferroelectric cavity.
• Ferroelectric cavities can confine and stabilize reactive molecular species.

Purpose of the Study:

• To theoretically investigate the stability of noble gas oxide molecules (NgO) encapsulated in alkali metal fluoride (MF)2 dipole cavities.
• To explore potential synthetic targets for novel noble gas compounds.

Main Methods:

• Density Functional Theory (DFT) calculations were employed.
• The study focused on systems of the type (NgO)(MF)2, where Ng = Ar, Kr, Xe and M = Li, Na, K.

Main Results:

• All investigated noble gas oxide molecules within the specified cavities were found to be local minima.
• Significant energy barriers protect these structures, particularly for M = Li and Na.

Conclusions:

• The theoretical findings suggest that these noble gas oxide-metal fluoride complexes are potentially stable.
• These systems represent promising candidates for low-temperature synthesis and experimental verification.