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Mixed threefold and fourfold carbon coordination in compressed CO2 (Articolo in rivista)

Type

Label

Mixed threefold and fourfold carbon coordination in compressed CO2 (Articolo in rivista) (literal)

Anno

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Alternative label

Montoya, JA; Rousseau, R; Santoro, M; Gorelli, F; Scandolo, S (2008)
Mixed threefold and fourfold carbon coordination in compressed CO2
in Physical review letters (Print)
(literal)

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Rivista

Note

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\"[Montoya, Javier A.; Rousseau, Roger] Scuola Int Super Studi Avanzati, Trieste, Italy; [Montoya, Javier A.; Scandolo, Sandro] CNR, INFM, Democritos Natl Simulat Ctr, Trieste, Italy; [Santoro, Mario; Gorelli, Federico] European Lab Nonlinear Spect, Florence, Italy; [Santoro, Mario; Gorelli, Federico] INFM, Florence, Italy; [Santoro, Mario; Gorelli, Federico] Univ Roma La Sapienza, CNR, INFM, CRS SOFT, I-00185 Rome, Italy; [Scandolo, Sandro] Abdus Salam Int Ctr Theoret Phys, Trieste, Italy (literal)

Titolo

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. (literal)

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