论文标题
在高压下氩与氙气反应性的预测
Prediction of the Reactivity of Argon with Xenon under High Pressure
论文作者
论文摘要
压力可以显着修改凝结阶段的微观相互作用，从而导致粘合和非常规化学的新模式。氩气和氙气都具有封闭的电子结构，这使它们在化学上不反应。使用公正的结构搜索技术与第一原理计算结合使用，我们证明了氩与氙气的反应低至1.1 GPa，产生了一种新型的van der waals Xear2，该化合物化合物Xear2在mgcu2-type laves laves相结构中结晶。由于电子在最外层壳中的压力诱导的定位，已经检测到共价Xe-Xe和Xe-AR键，这导致XEAR2意外稳定，而没有任何相变或分解至少至少高达500 GPA。
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.
