Novel Cooperative Interactions and Structural Ordering in H2SH2

Timothy A. Strobel, P. Ganesh, Maddury Somayazulu, P. R. C. Kent, and Russell J. Hemley
Phys. Rev. Lett. 107, 255503 – Published 16 December 2011
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Abstract

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.

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  • Received 5 July 2011

DOI:https://doi.org/10.1103/PhysRevLett.107.255503

© 2011 American Physical Society

Authors & Affiliations

Timothy A. Strobel1,*, P. Ganesh2,†, Maddury Somayazulu1, P. R. C. Kent2, and Russell J. Hemley1

  • 1Geophysical Laboratory, Carnegie Institution of Washington, Washington, D.C. 20015, USA
  • 2Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA

  • *tstrobel@ciw.edu
  • ganeshp@ornl.gov

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Issue

Vol. 107, Iss. 25 — 16 December 2011

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