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

Tiange Bi; Daniel P. Miller; Andrew Shamp; Eva Zurek

doi:10.1002/anie.201701660

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

Tiange Bi
, Daniel P. Miller
, Andrew Shamp
, Eva Zurek^*

^*Corresponding author for this work

SUNY Buffalo

Research output: Contribution to journal › Article › peer-review

29 Citations (Scopus)

Abstract

At 80 GPa, phases with the PH₂ stoichiometry, which are composed of simple cubic like phosphorus layers capped with hydrogen atoms and layers of H₂ 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 H₂ 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.

Original language	English
Pages (from-to)	10192-10195
Number of pages	4
Journal	Angewandte Chemie - International Edition
Volume	56
Issue number	34
DOIs	https://doi.org/10.1002/anie.201701660
Publication status	Published - 14 Aug 2017
Externally published	Yes

Keywords

density functional calculations
electronic structure
high pressure chemistry
phosphorus
superconductors

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title = "Superconducting Phases of Phosphorus Hydride Under Pressure: Stabilization by Mobile Molecular Hydrogen",

abstract = "At 80 GPa, phases with the PH2 stoichiometry, which are composed of simple cubic like phosphorus layers capped with hydrogen atoms and layers of H2 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 H2 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.",

keywords = "density functional calculations, electronic structure, high pressure chemistry, phosphorus, superconductors",

author = "Tiange Bi and Miller, \{Daniel P.\} and Andrew Shamp and Eva Zurek",

note = "Publisher Copyright: {\textcopyright} 2017 Wiley-VCH Verlag GmbH \& Co. KGaA, Weinheim",

year = "2017",

month = aug,

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doi = "10.1002/anie.201701660",

language = "English",

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T1 - Superconducting Phases of Phosphorus Hydride Under Pressure

T2 - Stabilization by Mobile Molecular Hydrogen

AU - Bi, Tiange

AU - Miller, Daniel P.

AU - Shamp, Andrew

AU - Zurek, Eva

PY - 2017/8/14

Y1 - 2017/8/14

N2 - At 80 GPa, phases with the PH2 stoichiometry, which are composed of simple cubic like phosphorus layers capped with hydrogen atoms and layers of H2 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 H2 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.

AB - At 80 GPa, phases with the PH2 stoichiometry, which are composed of simple cubic like phosphorus layers capped with hydrogen atoms and layers of H2 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 H2 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.

KW - density functional calculations

KW - electronic structure

KW - high pressure chemistry

KW - phosphorus

KW - superconductors

UR - https://www.scopus.com/pages/publications/85018445793

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DO - 10.1002/anie.201701660

M3 - Article

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AN - SCOPUS:85018445793

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VL - 56

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JO - Angewandte Chemie - International Edition

JF - Angewandte Chemie - International Edition

IS - 34

ER -

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

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Keywords

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