Controlling the bonding and band gaps of solid carbon monoxide with pressure

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DOIResolve DOI: http://doi.org/10.1103/PhysRevLett.106.145502
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TypeArticle
Journal titlePhysical Review Letters
Volume106
Issue14
Article number145502
Pages145502-1145502-4
AbstractWe 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 >2  GPa 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.
Publication date
LanguageEnglish
AffiliationNRC Steacie Institute for Molecular Sciences; National Research Council Canada
Peer reviewedYes
NPARC number19709142
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Record identifier00750d7d-720f-47bd-8611-265093bb74f3
Record created2012-03-28
Record modified2016-05-09
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