| Download | - View accepted manuscript: Controlling the bonding and band gaps of solid carbon monoxide with pressure (PDF, 897 KiB)
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| DOI | Resolve DOI: https://doi.org/10.1103/PhysRevLett.106.145502 |
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| Author | Search for: Sun, Jian; Search for: Klug, Dennis D.1; Search for: Pickard, Chris J.; Search for: Needs, Richard J. |
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| Affiliation | - National Research Council of Canada. NRC Steacie Institute for Molecular Sciences
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| Format | Text, Article |
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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 >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. |
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| Publication date | 2011-04-08 |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 19709142 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 00750d7d-720f-47bd-8611-265093bb74f3 |
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| Record created | 2012-03-28 |
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| Record modified | 2020-04-21 |
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