A new structural model for disorder in vaterite from first-principles calculations
| dc.contributor.author | Demichelis, Raffaella | |
| dc.contributor.author | Raiteri, Paolo | |
| dc.contributor.author | Gale, Julian | |
| dc.contributor.author | Dovesi, R. | |
| dc.date.accessioned | 2017-01-30T13:21:37Z | |
| dc.date.available | 2017-01-30T13:21:37Z | |
| dc.date.created | 2012-01-04T20:01:06Z | |
| dc.date.issued | 2012 | |
| dc.identifier.citation | Demichelis, Raffaella and Raiteri, Paolo and Gale, Julian D. and Dovesi, Roberto. 2012. A new structural model for disorder in vaterite from first-principles calculations. CrystEngComm. 14 (1): pp. 44-47. | |
| dc.identifier.uri | http://hdl.handle.net/20.500.11937/30808 | |
| dc.identifier.doi | 10.1039/C1CE05976A | |
| dc.description.abstract |
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. | |
| dc.publisher | The Royal Society of Chemistry | |
| dc.title | A new structural model for disorder in vaterite from first-principles calculations | |
| dc.type | Journal Article | |
| dcterms.source.volume | 14 | |
| dcterms.source.startPage | 44 | |
| dcterms.source.endPage | 47 | |
| dcterms.source.issn | 14668033 | |
| dcterms.source.title | CrystEngComm | |
| curtin.note |
NOTICE: This is the author’s version of a work in which changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. | |
| curtin.department | Department of Applied Chemistry | |
| curtin.accessStatus | Open access |