Prediction of the Reactivity of Argon with Xenon under High Pressures

Abstract

Pressure significantly modifies the microscopic interactions in the condense phase, leading to new patterns of bonding and unconventional chemistry. Using unbiased structure searching techniques combined with first-principles calculations, we demonstrate the reaction of argon with xenon at a pressure as low as 1.1 GPa, producing a novel van der Waals compound XeAr2. This compound is a wide-gap insulator and crystallizes in a MgCu2-type Laves phase structure. The calculations of phonon spectra and formation enthalpy indicate that XeAr2 would be stable without any phase transition or decomposition at least up to 500 GPa.