1. Prediction of the Reactivity of Argon with Xenon under High Pressure
- Author
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Yan, Xiao Z., Chen, Yang M., and Geng, Hua Y.
- Subjects
Condensed Matter - Materials Science ,Physics - Chemical Physics ,Physics - Computational Physics - Abstract
Pressure significantly modifies the microscopic interactions in condense phase, leading to new patterns of bonding and unconventional chemistry. Both argon and xenon possess closed-shell electronic structures, which renders them chemically unreactive. 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, which crystallizes in the MgCu2-type Laves phase structure. Due to the pressure-induced delocalization of the electrons in outermost shells, the covalent Xe-Xe and Xe-Ar bonds have been detected which lead XeAr2 to be unexpectedly stable without any phase transition or decomposition at least up to 500 GPa., Comment: 11 pages, 5 figures
- Published
- 2020
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