Premium
Modulated Structure Calculated for Superconducting Hydrogen Sulfide
Author(s) -
Majumdar Arnab,
Tse John S.,
Yao Yansun
Publication year - 2017
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201704364
Subject(s) - superconductivity , tetragonal crystal system , metadynamics , electron diffraction , chemistry , hydrogen , anisotropy , crystallography , chemical physics , electron , condensed matter physics , materials science , crystal structure , molecular dynamics , diffraction , computational chemistry , physics , organic chemistry , quantum mechanics , optics
Compression of hydrogen sulfide using first principles metadynamics and molecular dynamics calculations revealed a modulated structure with high proton mobility which exhibits a diffraction pattern matching well with experiment. The structure consists of a sublattice of rectangular meandering SH − chains and molecular‐like H 3 S + stacked alternately in tetragonal and cubic slabs forming a long‐period modulation. The novel structure offers a new perspective on the possible origin of the superconductivity at very high temperatures in which the conducting electrons in the SH chains are perturbed by the fluxional motions of the H 3 S resulting in strong electron‐phonon coupling.