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...
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| Format: | Journal Article |
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Elsevier Science BV
2013
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| Online Access: | http://hdl.handle.net/20.500.11937/15752 |
| _version_ | 1848748978653364224 |
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| author | Demichelis, Raffaella Raiteri, Paolo Gale, Julian |
| author_facet | Demichelis, Raffaella Raiteri, Paolo Gale, Julian |
| author_sort | Demichelis, Raffaella |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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 with the atomic coefficients fitted against the calcite vs aragonite enthalpy difference. The potential chirality of monohydrocalcite is discussed, as well as the helical motifs created by the three-fold rototranslational axes parallel to the [001] direction. These elements represent a significant link between monohydrocalcite and vaterite, both appearing as intermediate species during CaCO3 crystallization from amorphous calcium carbonate. The hydrogen bond pattern, never fully discussed for monohydrocalcite, is here described and compared to the available experimental data. Both phases are characterized by the presence of hydrogen bonds of moderate to high strength. Water molecules in monohydrocalcite interact quite strongly with 2 View the MathML source units through such hydrogen bonds, whereas their interaction with each other is minor. On the contrary, water molecules in ikaite create a complex network of hydrogen bonds, where each water molecule is strongly hydrogen bonded to one View the MathML source anion and to one or two other water molecules. |
| first_indexed | 2025-11-14T07:13:38Z |
| format | Journal Article |
| id | curtin-20.500.11937-15752 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:13:38Z |
| publishDate | 2013 |
| publisher | Elsevier Science BV |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-157522019-02-19T04:26:39Z Structure of hydrated calcium carbonates: A first-principles study Demichelis, Raffaella Raiteri, Paolo Gale, Julian Calcium Compounds Crystal Structures Computer Simulation Biocrystallization Growth from Solution Minerals 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 with the atomic coefficients fitted against the calcite vs aragonite enthalpy difference. The potential chirality of monohydrocalcite is discussed, as well as the helical motifs created by the three-fold rototranslational axes parallel to the [001] direction. These elements represent a significant link between monohydrocalcite and vaterite, both appearing as intermediate species during CaCO3 crystallization from amorphous calcium carbonate. The hydrogen bond pattern, never fully discussed for monohydrocalcite, is here described and compared to the available experimental data. Both phases are characterized by the presence of hydrogen bonds of moderate to high strength. Water molecules in monohydrocalcite interact quite strongly with 2 View the MathML source units through such hydrogen bonds, whereas their interaction with each other is minor. On the contrary, water molecules in ikaite create a complex network of hydrogen bonds, where each water molecule is strongly hydrogen bonded to one View the MathML source anion and to one or two other water molecules. 2013 Journal Article http://hdl.handle.net/20.500.11937/15752 10.1016/j.jcrysgro.2013.10.064 Elsevier Science BV fulltext |
| spellingShingle | Calcium Compounds Crystal Structures Computer Simulation Biocrystallization Growth from Solution Minerals Demichelis, Raffaella Raiteri, Paolo Gale, Julian Structure of hydrated calcium carbonates: A first-principles study |
| title | Structure of hydrated calcium carbonates: A first-principles study |
| title_full | Structure of hydrated calcium carbonates: A first-principles study |
| title_fullStr | Structure of hydrated calcium carbonates: A first-principles study |
| title_full_unstemmed | Structure of hydrated calcium carbonates: A first-principles study |
| title_short | Structure of hydrated calcium carbonates: A first-principles study |
| title_sort | structure of hydrated calcium carbonates: a first-principles study |
| topic | Calcium Compounds Crystal Structures Computer Simulation Biocrystallization Growth from Solution Minerals |
| url | http://hdl.handle.net/20.500.11937/15752 |