论文标题
氦在高压下诱导氮盐
Helium Induced Nitrogen Salt at High Pressure
论文作者
论文摘要
从头开始搜索探索了氦氮混合物的能量景观，该搜索预测了25至100 GPA的压力范围内的几种稳定的氦氮化合物。特别是，hen $ _ {22} $的单斜结构由中性He原子组成，部分离子二聚体n $ _ {2} $ _ {2} $$^{δ-} $和类似灯笼的笼子n $ _ {20} $ _ {20} $$^{Δ{δ+} $。氦的存在不仅大大增强了氮固体的结构多样性，而且还大大降低了氮盐的形成压力。 （Hen $ _ {20} $）$^{δ+} $ n $ _ {2} $$^{δ-} $的唯一氮框架即使在去除氦气后也可能会引起环境压力。 N $ _ {20} $$^{δ+} $ n $ _ {2} $$^{δ-} $（10.44 kJ/g）的估计能量密度为$ \ sim $ 2.4 $ 2.4倍$ 2.4倍于Trinitrotoluene（tnt），表示非常有影响力的高含量。
The energy landscape of helium-nitrogen mixtures is explored by ab initio evolutionary searches, which predicted several stable helium-nitrogen compounds in the pressure range from 25 to 100 GPa. In particular, the monoclinic structure of HeN$_{22}$ consists of neutral He atoms, partially ionic dimers N$_{2}$$^{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.
