Jump to main content
Jump to site search

Issue 11, 2017
Previous Article Next Article

Theoretical predictions suggest carbon dioxide phases III and VII are identical

Author affiliations

Abstract

Solid carbon dioxide exhibits a rich phase diagram at high pressures. Metastable phase III is formed by compressing dry ice above ∼10–12 GPa. Phase VII occurs at similar pressures but higher temperatures, and its stability region is disconnected from III on the phase diagram. Comparison of large-basis-set quasi-harmonic second-order Møller–Plesset perturbation theory calculations and experiment suggests that the long-accepted structure of phase III is problematic. The experimental phase III and VII structures both relax to the same phase VII structure. Furthermore, Raman spectra predicted for phase VII are in good agreement with those observed experimentally for both phase III and VII, while those for the purported phase III structure agree poorly with experimental observations. Crystal structure prediction is employed to search for other potential structures which might account for phase III, but none are found. Together, these results suggest that phases III and VII are likely identical.

Graphical abstract: Theoretical predictions suggest carbon dioxide phases III and VII are identical

Back to tab navigation

Supplementary files

Publication details

The article was received on 27 Jul 2017, accepted on 03 Sep 2017 and first published on 05 Sep 2017


Article type: Edge Article
DOI: 10.1039/C7SC03267F
Citation: Chem. Sci., 2017,8, 7374-7382
  • Open access: Creative Commons BY-NC license
  •   Request permissions

    Theoretical predictions suggest carbon dioxide phases III and VII are identical

    W. Sontising, Y. N. Heit, Jessica L. McKinley and G. J. O. Beran, Chem. Sci., 2017, 8, 7374
    DOI: 10.1039/C7SC03267F

    This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material and it is not used for commercial purposes.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements