Mixed threefold and fourfold carbon coordination in compressed CO2

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

Research output: Contribution to journalArticle

41 Citations (Scopus)

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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carbon
carbon dioxide
perturbation theory
molecular dynamics
oxides
glass

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Mixed threefold and fourfold carbon coordination in compressed CO2. / Montoya, Javier A.; Rousseau, Roger; Santoro, Mario; Gorelli, Federico; Scandolo, Sandro.

In: Physical Review Letters, Vol. 100, No. 16, 163002, 23.04.2008.

Research output: Contribution to journalArticle

Montoya, Javier A. ; Rousseau, Roger ; Santoro, Mario ; Gorelli, Federico ; Scandolo, Sandro. / Mixed threefold and fourfold carbon coordination in compressed CO2. In: Physical Review Letters. 2008 ; Vol. 100, No. 16.
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