高压下氦诱导的氮盐
Helium Induced Nitrogen Salt at High Pressure
摘要：
氦-氮混合物的能量景观探索从头进化搜索，预测几个稳定的氦-氮化合物的压力范围从25到100 GPa。特别地，HeN $_{22}$的单斜结构由中性He原子、部分离子二聚体N $_{2}$ $^{δ-}$和灯笼状笼N $_{20}$ $^{δ+}$组成。氦的存在不仅大大提高了氮固体的结构多样性，而且大大降低了氮盐的形成压力。（HeN $_{20}$）$^{δ+}$ N $_{2}$ $^{δ-}$的独特的氮骨架甚至在除去氦之后也可以淬灭至环境压力。N $_{20}$ $^{δ+}$ N $_{2}$ $^{δ-}$的能量密度估计值为10.44 kJ/g，是三硝基甲苯（TNT）的$\sim$的2.4倍，表明是一种非常有前途的高能量密度材料。
英文摘要：
The energy landscape of helium-nitrogen mixtures is explored by ab initio evolutionary searches, which predicted several stable helium-nitrogen compounds in the pressure range from 25 to 100 GPa. In particular, the monoclinic structure of HeN$_{22}$ consists of neutral He atoms, partially ionic dimers N$_{2}$$^{δ-}$, and lantern-like cages N$_{20}$$^{δ+}$. The presence of helium not only greatly enhances structural diversity of nitrogen solids, but also tremendously lowers the formation pressure of nitrogen salt. The unique nitrogen framework of (HeN$_{20}$)$^{δ+}$N$_{2}$$^{δ-}$ may be quenchable to ambient pressure even after removing helium. The estimated energy density of N$_{20}$$^{δ+}$N$_{2}$$^{δ-}$ (10.44 kJ/g) is $\sim$2.4 times larger than that of trinitrotoluene (TNT), indicating a very promising high-energy-density material.
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