论文标题
新型氢杂质水合物
Novel hydrogen clathrate hydrate
论文作者
论文摘要
我们报告了一种新的氢二氢水合物，在1.2 GPA和298 K中合成了单晶X射线衍射，拉曼光谱和第一原理计算。新覆盖水合物的氧sublatice与ICE II的氧气相匹配，而氢分子在环腔中，这会导致三角R3C或R-3C空间组（分别有序或无序）和（H2O）6H2的组成。拉曼光谱和理论计算揭示了新阶段C1'的氢气性质，与众所周知的有序C1 Clathrate不同，这种新结构在压缩和/或冷却后会转化为此。与所有其他有序的冰结构相比，这种新的围墙阶段可以看作是未观察到的无序冰II的实现。
We report a new hydrogen clathrate hydrate synthesized at 1.2 GPa and 298 K documented by single-crystal X-ray diffraction, Raman spectroscopy, and first-principles calculations. The oxygen sublattice of the new clathrate hydrate matches that of ice II, while hydrogen molecules are in the ring cavities, which results in the trigonal R3c or R-3c space group (proton ordered or disordered, respectively) and the composition of (H2O)6H2. Raman spectroscopy and theoretical calculations reveal a hydrogen disordered nature of the new phase C1', distinct from the well-known ordered C1 clathrate, to which this new structure transforms upon compression and/or cooling. This new clathrate phase can be viewed as a realization of a disordered ice II, unobserved before, in contrast to all other ordered ice structures.
