Sun, J;
Klug, DD;
Pickard, CJ;
Needs, RJ;
(2011)
Controlling the Bonding and Band Gaps of Solid Carbon Monoxide with Pressure.
PHYS REV LETT
, 106
(14)
, Article 145502. 10.1103/PhysRevLett.106.145502.
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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 epsilon phase.
| Type: | Article |
|---|---|
| Title: | Controlling the Bonding and Band Gaps of Solid Carbon Monoxide with Pressure |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevLett.106.145502 |
| Publisher version: | http://dx.doi.org/10.1103/PhysRevLett.106.145502 |
| Language: | English |
| Additional information: | © 2011 American Physical Society |
| Keywords: | CHEMICAL-REACTIONS, CO, DIOXIDE, PHASES, POLYMERIZATION, MOLECULES, NITROGEN, GPA |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/1305843 |
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