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dc.contributor.authorDemichelis, Raffaella
dc.contributor.authorRaiteri, Paolo
dc.contributor.authorGale, Julian
dc.date.accessioned2017-03-24T11:52:43Z
dc.date.available2017-03-24T11:52:43Z
dc.date.created2017-03-23T06:59:50Z
dc.date.issued2016
dc.identifier.citationDemichelis, R. and Raiteri, P. and Gale, J. 2016. Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate. In New perspectives on mineral nucleation and growth: From solution precursors to solid materials, 113-135. Switzerland: Springer.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/51325
dc.identifier.doi10.1007/978-3-319-45669-0_6
dc.description.abstract

Many biominerals occur as crystalline materials, and their formation often involves steps where metastable crystalline phases appear. The latter can correspond either to intermediate species that then transform into more stable phases or to the final mineral crystal. Because of their instability and rare occurrence, the structure and properties of such intermediate metastable phases may not always be fully understood from experiment alone. Vaterite (CaCO3) is one such phase, and recent advances in understanding its complex structure were achieved through ab initio modelling techniques. This chapter will highlight the importance of achieving a comprehensive understanding of the atomic details of the crystalline phases involved in biomineralisation. Examples will be focused on calcium carbonate, and especially on vaterite, and ab initio methods based on density functional theory (DFT) will be proposed as the main tool to undertake this kind of investigation, together with more traditional techniques such as spectroscopic methods, microscopies and X-ray and neutron diffraction.

dc.titleAb Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate
dc.typeBook Chapter
dcterms.source.startPage113
dcterms.source.endPage135
dcterms.source.titleNew perspectives on mineral nucleation and growth: From solution precursors to solid materials
dcterms.source.placeSwitzerland
dcterms.source.chapter18
curtin.departmentDepartment of Chemistry
curtin.accessStatusFulltext not available


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