Growth modification of hematite by phosphonate additives
The hydroxylated surface structures of seven morphologically important crystallographic surfaces of hematite have been calculated ? allowing the determination of the surface energies and consequently the hematite equilibrium morphology. The docking of two organic phosphonate additives (methyl nitril...
| Main Authors: | , , , , , , |
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| Format: | Journal Article |
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Elsevier Science BV
2008
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| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/41739 |
| _version_ | 1848756227927965696 |
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| author | Aschauer, U. Jones, Franca Richmond, William Bowen, P. Rohl, Andrew Parkinson, Gordon Hofmann, H. |
| author_facet | Aschauer, U. Jones, Franca Richmond, William Bowen, P. Rohl, Andrew Parkinson, Gordon Hofmann, H. |
| author_sort | Aschauer, U. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | The hydroxylated surface structures of seven morphologically important crystallographic surfaces of hematite have been calculated ? allowing the determination of the surface energies and consequently the hematite equilibrium morphology. The docking of two organic phosphonate additives (methyl nitrilo dimethylenephosphonic acid ? MNDP, ethylenediamine tetraphosphonic acid ? EDTP) was then simulated on these surfaces and the replacement energies calculated. With these energies, the effect of MNDP and EDTP on the hematite equilibrium morphology can then be predicted. Results without the additive show a bipyramidal morphology of faces capped with faces at each end. The interaction with the EDTP additive predicts the stabilization of the face to be far more pronounced than for the MNDP additive. This leads to the appearance of faces in the morphology predicted in presence of EDTP. Experimental validation by means of electron microscopy shows morphologies close to those calculated, confirming that a computational approach can thus be used for the prediction of morphologies of crystals grown in the presence of additives. |
| first_indexed | 2025-11-14T09:08:51Z |
| format | Journal Article |
| id | curtin-20.500.11937-41739 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T09:08:51Z |
| publishDate | 2008 |
| publisher | Elsevier Science BV |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-417392019-02-19T05:35:12Z Growth modification of hematite by phosphonate additives Aschauer, U. Jones, Franca Richmond, William Bowen, P. Rohl, Andrew Parkinson, Gordon Hofmann, H. A1 Surface structure A1 Adsorption A1 Computer simulation B1 Oxides A1 Crystal Morphology The hydroxylated surface structures of seven morphologically important crystallographic surfaces of hematite have been calculated ? allowing the determination of the surface energies and consequently the hematite equilibrium morphology. The docking of two organic phosphonate additives (methyl nitrilo dimethylenephosphonic acid ? MNDP, ethylenediamine tetraphosphonic acid ? EDTP) was then simulated on these surfaces and the replacement energies calculated. With these energies, the effect of MNDP and EDTP on the hematite equilibrium morphology can then be predicted. Results without the additive show a bipyramidal morphology of faces capped with faces at each end. The interaction with the EDTP additive predicts the stabilization of the face to be far more pronounced than for the MNDP additive. This leads to the appearance of faces in the morphology predicted in presence of EDTP. Experimental validation by means of electron microscopy shows morphologies close to those calculated, confirming that a computational approach can thus be used for the prediction of morphologies of crystals grown in the presence of additives. 2008 Journal Article http://hdl.handle.net/20.500.11937/41739 10.1016/j.jcrysgro.2007.11.114 Elsevier Science BV restricted |
| spellingShingle | A1 Surface structure A1 Adsorption A1 Computer simulation B1 Oxides A1 Crystal Morphology Aschauer, U. Jones, Franca Richmond, William Bowen, P. Rohl, Andrew Parkinson, Gordon Hofmann, H. Growth modification of hematite by phosphonate additives |
| title | Growth modification of hematite by phosphonate additives |
| title_full | Growth modification of hematite by phosphonate additives |
| title_fullStr | Growth modification of hematite by phosphonate additives |
| title_full_unstemmed | Growth modification of hematite by phosphonate additives |
| title_short | Growth modification of hematite by phosphonate additives |
| title_sort | growth modification of hematite by phosphonate additives |
| topic | A1 Surface structure A1 Adsorption A1 Computer simulation B1 Oxides A1 Crystal Morphology |
| url | http://hdl.handle.net/20.500.11937/41739 |