High-pressure molecular phases of solid carbon dioxide

Phys Rev Lett. 2003 Aug 8;91(6):065501. doi: 10.1103/PhysRevLett.91.065501. Epub 2003 Aug 7.

Abstract

We present a theoretical study of solid CO2 up to 50 GPa and 1500 K using first-principles calculations. In this pressure-temperature range, interpretations of recent experiments have suggested the existence of CO2 phases which are intermediate between molecular and covalent-bonded solids. We reexamine the concept of intermediate phases in the CO2 phase diagram and propose instead molecular structures, which provide an excellent agreement with measurements.