Structure of hydrated calcium carbonates: A first-principles study
The structures of both ikaite (CaCO3·6H2O) and monohydrocalcite (CaCO3·H2O) were computed at the PBE0 level of theory, using all electron Gaussian type basis sets. Correction for the long-range dispersion contribution was included for the oxygen–oxygen interactions by using an additive pairwise term...
| Main Authors: | , , |
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| Format: | Journal Article |
| Published: |
Elsevier Science BV
2013
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| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/15752 |