高压下氩与氙反应性的预测
Prediction of the Reactivity of Argon with Xenon under High Pressure
摘要：
压力显著改变了凝聚相中的微观相互作用，导致新的键合模式和非常规化学。氩和氙都具有封闭的电子结构，这使得它们在化学上不起反应。使用无偏结构搜索技术结合第一性原理计算，我们证明了在低至1.1 GPa的压力下氩与氙的反应，产生一种新的范德华化合物XeAr 2，它在MgCu 2型Laves相结构中结晶。由于最外层电子的压力诱导离域，已经检测到共价Xe-Ar键和Xe-Ar键，这导致XeAr 2在至少高达500 GPa下出乎意料地稳定而没有任何相变或分解。
英文摘要：
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.
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