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Mixed threefold and fourfold carbon coordination in compressed CO2
Javier A Montoya1, Roger Rousseau, Mario Santoro
1International School for Advanced Studies (SISSA), Trieste, Italy.
Researchers discovered that amorphous carbon dioxide, or carbonia, is not like silicon dioxide glass. It contains carbon in threefold coordination, suggesting it
Area of Science:
- Materials Science
- Solid-State Chemistry
- Computational Physics
Background:
- Amorphous carbon dioxide (CO2) has been proposed as a glass phase.
- Its structural similarity to group-IV oxide glasses like SiO2 was suggested.
- Understanding the structure of CO2 glass is crucial for high-pressure carbon chemistry.
Purpose of the Study:
- To determine the atomic structure of amorphous carbon dioxide (carbonia).
- To clarify the coordination states of carbon atoms in carbonia.
- To investigate the relationship between carbonia and other CO2 phases.
Main Methods:
- Ab initio constant pressure molecular dynamics simulations.
- Density-functional perturbation theory calculations.
- Analysis of experimental infrared (IR) spectra.
Main Results:
- Carbonia is not SiO2-like; it features a partially tetrahedral structure.
- A significant portion of carbon atoms exist in threefold coordination.
- No sixfold octahedral coordination of carbon was observed in carbonia or phase VI.
Conclusions:
- Carbonia's structure deviates from typical group-IV oxide glasses.
- The presence of threefold coordinated carbon indicates a unique bonding environment.
- Carbonia represents a metastable intermediate in the transformation of CO2 to tetrahedral phases.
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