A new structural model for disorder in vaterite from first-principles calculations
Both of the previously proposed Pbnm and P6522 ordered structures for vaterite are found to be unstable transition states using first principles methods. Five stable structures are located, the lowest energy one being of P3221 symmetry. Since interconversion between these structures requires only th...
| Main Authors: | , , , |
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| Format: | Journal Article |
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The Royal Society of Chemistry
2012
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| Online Access: | http://hdl.handle.net/20.500.11937/30808 |
| _version_ | 1848753195714609152 |
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| author | Demichelis, Raffaella Raiteri, Paolo Gale, Julian Dovesi, R. |
| author_facet | Demichelis, Raffaella Raiteri, Paolo Gale, Julian Dovesi, R. |
| author_sort | Demichelis, Raffaella |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Both of the previously proposed Pbnm and P6522 ordered structures for vaterite are found to be unstable transition states using first principles methods. Five stable structures are located, the lowest energy one being of P3221 symmetry. Since interconversion between these structures requires only thermal energy, this provides an additional source of disorder within the vaterite structure. |
| first_indexed | 2025-11-14T08:20:40Z |
| format | Journal Article |
| id | curtin-20.500.11937-30808 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:20:40Z |
| publishDate | 2012 |
| publisher | The Royal Society of Chemistry |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-308082017-09-13T15:55:20Z A new structural model for disorder in vaterite from first-principles calculations Demichelis, Raffaella Raiteri, Paolo Gale, Julian Dovesi, R. Both of the previously proposed Pbnm and P6522 ordered structures for vaterite are found to be unstable transition states using first principles methods. Five stable structures are located, the lowest energy one being of P3221 symmetry. Since interconversion between these structures requires only thermal energy, this provides an additional source of disorder within the vaterite structure. 2012 Journal Article http://hdl.handle.net/20.500.11937/30808 10.1039/C1CE05976A The Royal Society of Chemistry fulltext |
| spellingShingle | Demichelis, Raffaella Raiteri, Paolo Gale, Julian Dovesi, R. A new structural model for disorder in vaterite from first-principles calculations |
| title | A new structural model for disorder in vaterite from first-principles calculations |
| title_full | A new structural model for disorder in vaterite from first-principles calculations |
| title_fullStr | A new structural model for disorder in vaterite from first-principles calculations |
| title_full_unstemmed | A new structural model for disorder in vaterite from first-principles calculations |
| title_short | A new structural model for disorder in vaterite from first-principles calculations |
| title_sort | new structural model for disorder in vaterite from first-principles calculations |
| url | http://hdl.handle.net/20.500.11937/30808 |