Superconducting Phases of Phosphorus Hydride Under Pressure: Stabilization by Mobile Molecular Hydrogen

被引：21

作者：

Bi, Tiange ^{[1
]}

Miller, Daniel P. ^{[1
]}

Shamp, Andrew ^{[1
]}

Zurek, Eva ^{[1
]}

机构：

[1] SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2017年 / 56卷 / 34期

关键词：

density functional calculations; electronic structure; high pressure chemistry; phosphorus; superconductors; CRYSTAL-STRUCTURE; TRANSITION;

D O I：

10.1002/anie.201701660

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

At 80 GPa, phases with the PH2 stoichiometry, which are composed of simple cubic like phosphorus layers capped with hydrogen atoms and layers of H-2 molecules, are predicted to be important species contributing to the recently observed superconductivity in compressed phosphine. The electron-phonon coupling in these phases results from the motions of the phosphorus atoms and the hydrogen atoms bound to them. The role of the mobile H-2 layers is to decrease the Coulomb repulsion between the negatively charged hydrogen atoms capping the phosphorus layers. An insulating PH5 phase, the structure and bonding of which is reminiscent of diborane, is also predicted to be metastable at this pressure.

引用

页码：10192 / 10195

页数：4

共 24 条

[1] Simple-cubic-simple-hexagonal transition in phosphorus under pressure [J].