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Crystal structure prediction methods and first-principles calculations havebeen used to explore low-energy structures of carbon monoxide (CO). Contrary tothe standard wisdom, the most stable structure of CO at ambient pressure wasfound to be a polymeric structure of Pna21 symmetry rather than a molecularsolid. This phase is formed from six-membered (4 Carbon + 2 Oxygen) ringsconnected by C=C double bonds with two double-bonded oxygen atoms attached toeach ring. Interestingly, the polymeric Pna21 phase of CO has a much higherenergy density than trinitrotoluene (TNT). On compression to about 7 GPa, Pna21is found to transform into another chain-like phase of Cc symmetry which hassimilar ring units to Pna21. On compression to 100 GPa it is energeticallyfavorable for CO to polymerize to form a single-bonded Cmcm phase from anotherstructure of Cmca symmetry composed of units similar to those found in thesingle-bonded I212121 structure. Thermodynamic stability of these structureswas verified using calculations with different density functionals, includinghybrid and van der Waals corrected functionals.

Ground state structure of polymeric carbon monoxide with high energy density