论文标题
异想钠化合物在中等低压下的稳定性
Stability of xenon-sodium compounds at moderately low pressures
论文作者
论文摘要
越来越多的理论和实验证据体现了惰性气体（HE，NE，AR，KR，XE，RN）在压力增加下变得越来越少。在这里，我们使用Ab Initio进化算法在低于100 GPA的压力下预测Xe和Na的稳定化合物，并找到三种稳定的化合物，Naxe，Naxe $ _3 $和NAXE $ _4 $。 NAXE属于众所周知的立方CSCL结构类型。 Naxe $ _4 $的结构在两极点很常见，而Naxe $ _3 $具有独特的结构，类似于“ Perovskite Perovskite”正交Cairo $ _3 $ type结构，而IROM已移除。这是第一次在任何化合物中找到开罗$ _3 $的阳离子散布版本。纳克斯，纳克斯$ _3 $和纳克斯$ _4 $被发现是金属的。
A growing body of theoretical and experimental evidence suggests that inert gases (He, Ne, Ar, Kr, Xe, Rn) become less and less inert under increasing pressure. Here we use the ab initio evolutionary algorithm to predict stable compounds of Xe and Na at pressures below 100 GPa, and find three stable compounds, NaXe, NaXe$_3$ and NaXe$_4$. The NaXe belongs to a well-known cubic CsCl structure type. The NaXe$_4$'s structure is common in amphiboles, whereas the NaXe$_3$ has a unique structure, analogous to the "post-perovskite" orthorhombic CaIrO$_3$-type structure with Ir atoms removed. This is the first time that a cation-vacant version of the CaIrO$_3$ is found in any compound. NaXe, NaXe$_3$ and NaXe$_4$ are found to be metallic.
