Journal
PHYSICAL REVIEW LETTERS
Volume 85, Issue 6, Pages 1254-1257Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.85.1254
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By ab initio constant pressure molecular dynamics, we have identified the structure of phase V and phase VI of H2S at 35 and 65 GPa, respectively. The theoretical IR spectra of both phases are consistent with experimental findings and support our proposed structural models. We find that phase V is characterized by the presence of charged SH3+ and SH- species which are created and destroyed dynamically, whereas phase VI is no longer a molecular phase but consists of sheets of S with the majority of H intercalated between the layers. The stability of the two phases with respect to dissociation into elemental crystalline hydrogen and sulfur is discussed.
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