Novel cooperative interactions and structural ordering in H2S-H2
- ORNL
Hydrogen sulfide (H2S) and hydrogen (H2) crystallize into a 'guest-host' structure at 3.5 GPa and, at the initial formation pressure, the rotationally disordered component molecules exhibit weak van der Waals type interactions. With increasing pressure, hydrogen bonding develops and strengthens between neighboring H2S molecules, reflected in a pronounced drop in S-H vibrational stretching frequency and also observed in first-principles calculations. At 17 GPa, an ordering process occurs where H2S molecules orient themselves to maximize hydrogen bonding and H2 molecules simultaneously occupy a chemically distinct lattice site. Intermolecular forces in the H2S+H2 system may be tuned with pressure from the weak hydrogen-bonding limit to the ordered hydrogen-bonding regime, resulting in a novel clathrate structure stabilized by cooperative interactions.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 1032054
- Journal Information:
- Physical Review Letters, Journal Name: Physical Review Letters; ISSN 0031-9007
- Country of Publication:
- United States
- Language:
- English
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