压力作用下多聚铷：线型H3 -阴离子的出现
Rubidium Polyhydrides Under Pressure: Emergence of the Linear H3- Anion
摘要：
用密度泛函理论计算研究了压缩态铷多晶（RbHn，n>1）的结构及其在压力下的演化.这些阶段，开始稳定在只有P=2 GPa，由Rb+阳离子和一个或多个以下物种：H-阴离子，H2分子，和H3-单位。后一个基序是三中心四电子键的最简单的例子，存在于最稳定的结构RbH 5和RbH 3中。压力诱导H3-的对称化。在200 GPa以上的压力下，结晶最稳定的多金属硫化物。在研究的最高压力下，我们的进化搜索发现了一个RbH 6相，其中包含聚合物（H3-）$_\infty$链，显示出一维液体状行为的迹象。
英文摘要：
The structures of compressed rubidium polyhydrides, RbHn with n>1, and their evolution under pressure are studied using density functional theory calculations. These phases, which start to stabilize at only P=2 GPa, consist of Rb+ cations and one or more of the following species: H- anions, H2 molecules, and H3- units. The latter motif, the simplest example of a three-center four-electron bond, is found in the most stable structures, RbH5 and RbH3. Pressure induces the symmetrization of H3-. The thermodynamically most stable polyhydrides metallize above 200 GPa. At the highest pressures studied, our evolutionary searches find an RbH6 phase which contains polymeric (H3-)$_\infty$ chains that show signs of one-dimensional liquid-like behavior.
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