Controlling the Bonding and Band Gaps of Solid Carbon Monoxide with Pressure

Jian Sun, Dennis D. Klug, Chris J. Pickard, and Richard J. Needs
Phys. Rev. Lett. 106, 145502 – Published 8 April 2011
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Abstract

We use a combination of a searching method and first-principles electronic structure calculations to predict novel structures of carbon monoxide (CO) which are energetically more stable than the known structures. The most stable forms of CO at zero pressure consist of metallic polycarbonyl chains with single and double bonds, rather than the familiar triply bonded insulating CO molecules. At pressures >2GPa the most stable phases are semiconducting and insulating singly bonded three-dimensional framework and layered structures. We also find a molecular Pbcm structure which is more stable than the R3c structure proposed previously for the observed ϵ phase.

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  • Received 30 September 2010

DOI:https://doi.org/10.1103/PhysRevLett.106.145502

© 2011 American Physical Society

Authors & Affiliations

Jian Sun1,*, Dennis D. Klug2, Chris J. Pickard3, and Richard J. Needs4,†

  • 1Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany
  • 2Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, K1A 0R6, Canada
  • 3Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom
  • 4Theory of Condensed Matter Group, Cavendish Laboratory, Cambridge CB3 0HE, United Kingdom

  • *jian.sun@theochem.rub.de
  • rn11@cam.ac.uk

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Vol. 106, Iss. 14 — 8 April 2011

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