贵气原子化合物与碱金属氧化物和碱金属硫化物的压力诱导稳定化的预测
Prediction of pressure-induced stabilization of noble-gas-atom compounds with alkali oxides and alkali sulfides
摘要：
立方反萤石结构包括阴离子的面心立方亚晶格，阳离子在四面体位点上。反萤石结构中的空隙对Li2O的超离子性至关重要，也可能充当原子陷阱。客体原子和小分子在主体结构的空隙内的捕获导致形成所谓的笼形化合物。在这里，我们调查的可能性，捕获氦或更大的氖客体原子在碱金属氧化物和硫化物结构内的压力。我们在非常低的压力下发现了稳定的氦和含氦化合物。这些结构通过在反萤石结构内掺入氦或氖原子而减少体积来稳定。我们预测NeCs2S在常压下是稳定的。我们的研究提出了一类新的碱金属氧化物和硫化物材料，其中含有惰性气体原子，可能对气体储存有用。
英文摘要：
The cubic antifluorite structure comprises a face-centered cubic sublattice of anions with cations on the tetrahedral sites. The voids in the antifluorite structure that are crucial for superionicity in Li2O might also act as atomic traps. Trapping of guest atoms and small molecules within voids of a host structure leads to the formation of what are known as clathrate compounds. Here we investigate the possibility of trapping helium or larger neon guest atoms under pressure within alkali metal oxide and sulfide structures. We find stable helium and neon-bearing compounds at very low pressures. These structures are stabilized by a reduction in volume from incorporation of helium or neon atoms within the antifluorite structure. We predict that NeCs2S could be stable at ambient pressure. Our study suggests a novel class of alkali oxide and sulfide materials incorporating noble gas atoms that might potentially be useful for gas storage.
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