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 |
|---|---|
| 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)
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Rousseau, R., Boero, M., Bernasconi, M., Parrinello, M., & Terakura, K. (1999). Static structure and dynamical correlations in high pressure H2S. Physical review letters, 83(11), 2218-2221. https://doi.org/10.1103/PhysRevLett.83.2218