期刊
JOURNAL OF CHEMICAL PHYSICS
卷 139, 期 17, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4826929
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资金
- PROMOS program at the Freie Universitat Berlin
- Alexander von Humboldt Foundation (Bonn)
First-principles density functional theory (DFT) is used to study the solid-state modifications of carbon dioxide up to pressures of 60 GPa. All known molecular CO2 structures are investigated in this pressure range, as well as three non-molecular modifications. To account for long-range van der Waals interactions, the dispersion corrected DFT method developed by Grimme and co-workers (DFT-D3) is applied. We find that the DFT-D3 method substantially improves the results compared to the uncorrected DFT methods for the molecular carbon dioxide crystals. Enthalpies at 0 K and cohesive energies support only one possibility of the available experimental solutions for the structure of phase IV: the R (3) over barc modification, proposed by Datchi and co-workers [Phys. Rev. Lett. 103, 185701 (2009)]. Furthermore, comparing bulk moduli with experimental values, we cannot reproduce the quite large-rather typical for covalent crystal structures-experimental values for the molecular phases II and III. (C) 2013 AIP Publishing LLC.
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