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 the most stable phases are semiconducting and insulating singly bonded three-dimensional framework and layered structures. We also find a molecular structure which is more stable than the structure proposed previously for the observed phase.
- Received 30 September 2010
DOI:https://doi.org/10.1103/PhysRevLett.106.145502
© 2011 American Physical Society