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When is H2O not water?

J. Chem. Phys. 127, 244503 (2007); doi:10.1063/1.2812268

Published 28 December 2007

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Chris J. Pickard
Scottish Universities Physics Alliance, School of Physics and Astronomy, University of St. Andrews, St. Andrews KY16 9SS, United Kingdom

R. J. Needs
Theory of Condensed Matter Group, Cavendish Laboratory, Cambridge CB3 0HE, United Kingdom
We have combined a computational search strategy with first-principles density-functional-theory calculations to identify metastable phases of H2O under pressure. The most stable structures consist of water molecules, while the most energetic metastable phases consist of oxygen and hydrogen molecules. In between lie many other metastable phases, consisting of various combinations of a few small molecules. It may be possible to synthesize some of these metastable phases, and we use our results to understand the nature of the crystalline metastable phase of H2O recently synthesized by Mao et al. [Science 314, 636 (2006)]. ©2007 American Institute of Physics
History: Received 6 August 2007; accepted 23 October 2007; published 28 December 2007
Permalink: http://link.aip.org/link/?JCPSA6/127/244503/1
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KEYWORDS and PACS

Keywords
PACS
  • 64.60.My
    Metastable phases
  • 61.25.Em
    Structure of molecular liquids
  • 61.20.Gy
    Theory and models of liquid structure
  • YEAR: 2007

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ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (23)
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