通过地球内部的钠在三元超价硅氢化物中发现超离子态
Superionic State Discovered in Ternary Hypervalent Silicon Hydrides via Sodium inside the Earth
摘要：
电子态是物质的相，可以同时表现出流体和固体的一些性质。冰、H $_{3}$ O、He-H $_{2}$ O或He-NH $_{3}$化合物的电子态已在以前的工作中报道。硅、钠和氢是地球内部丰富的元素。在这里，我们使用从头计算表明，在地球内部的极端条件下，Na，Si和H可以形成许多超价化合物，其中一些可以存在于每一个接近环境压力，令人惊讶的是，一个以前未知类型的超离子态$P\overline3m1 - $ Na $_{2}$ SiH $_{6}$也可以形成。我们的工作主要集中在Na $_{2}$ SiH $_{6}$的新的超离子态上，并发现了几种不同的超价Si-H阴离子，它们不同于以往三元碱金属超价硅的研究中的单个SiH $_{5}^{\,-}$和八面体SiH $_{6}^{\,2-}$。本文的工作为进一步研究地球内部潜在的三元硫化物提供了参考。
英文摘要：
Superionic states are phases of matters that can simultaneously exhibit some of the properties of a fluid and of a solid. Superionic states of ice, H$_{3}$O, He-H$_{2}$O or He-NH$_{3}$ compounds have been reported in previous works. Silicon, sodium, and hydrogen are abundant elements inside the earth. Here, we use ab initio calculations to show that, at extreme conditions inside the earth, Na, Si, and H can form many hypervalent compounds that some of them can exist every close to ambient pressure, and surprisingly a previously unknown type of superionic state of $P\overline3m1 - $Na$_{2}$SiH$_{6}$ can form as well. Our work focused on new superionic state of Na$_{2}$SiH$_{6}$, and the results also reveal several different hypervalent Si-H anions discovered, which are different from individual SiH$_{5}^{\,-}$ and octahedral SiH$_{6}^{\,2-}$ in previous research of ternary alkali hypervalent silicon hydrides. Our work provides some advice on further investigations on potential ternary hydrides inside the earth.
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