论文标题
在三元高估硅氢化氢钠中通过地球内部发现的超电子状态
Superionic State Discovered in Ternary Hypervalent Silicon Hydrides via Sodium inside the Earth
论文作者
论文摘要
超电子状态是可以同时表现出流体和固体的某些特性的物质的阶段。超级离子冰状态，h $ _ {3} $ o，he-h $ _ {2} $ o或he-nh $ _ {3} $化合物在先前的工作中已报告。硅，钠和氢是地球内部丰富的元素。在这里，我们使用AB的初始计算来表明，在地球内部的极端条件下，Na，Si和H可以形成许多超级价值化合物，其中一些可以存在于环境压力附近，而且令人惊讶的是，以前未知的超级离子状态为$ P \ Overline 3M1- $ NA $ _ $ _ {2} $ _ {2} $ sih $ _ $ _ $ _ $ _ {6} $都可以很好地形成。我们的工作重点是新的超级离子状态Na $ _ {2} $ sih $ _ {6} $，结果还揭示了发现的几种不同的Si-h阴离子，它们与单个sih $ _ {5}^{\ \， - } $ _ {5}^{\， - } $和contaheDral Sih $ _ {6} $ _ {6} $ {硅液体。我们的工作为进一步研究地球内潜在的三元氢化物提供了一些建议。
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.
