Mixed threefold and fourfold carbon coordination in compressed CO2

Javier A. Montoya, Roger Rousseau, Mario Santoro, Federico Gorelli, Sandro Scandolo

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Abstract

Carbon dioxide (CO2) has been recently reported to possess an amorphous form, named "carbonia," structurally similar to other group-IV oxide glasses. By combining ab initio constant pressure molecular dynamics, density-functional perturbation theory, and experimental IR spectra, we show that carbonia, and possibly also phase VI, is not SiO2-like, and that instead it is partially tetrahedral containing also a sizable amount of carbon in threefold coordination, but no sixfold octahedral coordination. Enthalpic considerations suggest that carbonia is a metastable intermediate state of the transformation of molecular CO2 into fully tetrahedral phases.

Original languageEnglish
Article number163002
JournalPhysical review letters
Volume100
Issue number16
DOIs
Publication statusPublished - Apr 23 2008

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ASJC Scopus subject areas

  • Physics and Astronomy(all)

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