Abstract
The structure and dynamics of H2S phase IV is investigated via first-principles calculations. The weakness of the hydrogen bonding allows for slow rotational flipping and large fluctuations of the S atoms around their average positions. The S motion is large and correlated and is responsible for the presence of short S-S bonds that are created and destroyed in a dynamical fashion. Our simulated structure, compatible with experimental scattering data, differs from the previous static models: dynamical correlations in the S positions are essential for a correct description of H2S phase IV.
Original language | English |
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Pages (from-to) | 2218-2221 |
Number of pages | 4 |
Journal | Physical review letters |
Volume | 83 |
Issue number | 11 |
DOIs | |
Publication status | Published - Jan 1 1999 |
ASJC Scopus subject areas
- Physics and Astronomy(all)