Atomistic theory and simulation of the morphology and structure of ionic nanoparticles
Computational techniques are widely used to explore the structure and properties of nanomaterials. This review surveys the application of both quantum mechanical and force field based atomistic simulation methods to nanoparticles, with a particular focus on the methodologies available and the ways i...
| Main Authors: | , |
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| Format: | Journal Article |
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RSC Publishing
2012
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| Online Access: | http://hdl.handle.net/20.500.11937/36593 |
| _version_ | 1848754813861363712 |
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| author | Spagnoli, Dino Gale, Julian |
| author_facet | Spagnoli, Dino Gale, Julian |
| author_sort | Spagnoli, Dino |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Computational techniques are widely used to explore the structure and properties of nanomaterials. This review surveys the application of both quantum mechanical and force field based atomistic simulation methods to nanoparticles, with a particular focus on the methodologies available and the ways in which they can be utilised to study structure, phase stability and morphology. The main focus of this article is on partially ionic materials, from binary semiconductors through to mineral nanoparticles, with more detailed considered of three examples, namely titania, zinc sulphide and calcium carbonate. |
| first_indexed | 2025-11-14T08:46:23Z |
| format | Journal Article |
| id | curtin-20.500.11937-36593 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:46:23Z |
| publishDate | 2012 |
| publisher | RSC Publishing |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-365932017-09-13T16:08:23Z Atomistic theory and simulation of the morphology and structure of ionic nanoparticles Spagnoli, Dino Gale, Julian ionic nanoparticles Atomistic theory and simulation Computational techniques are widely used to explore the structure and properties of nanomaterials. This review surveys the application of both quantum mechanical and force field based atomistic simulation methods to nanoparticles, with a particular focus on the methodologies available and the ways in which they can be utilised to study structure, phase stability and morphology. The main focus of this article is on partially ionic materials, from binary semiconductors through to mineral nanoparticles, with more detailed considered of three examples, namely titania, zinc sulphide and calcium carbonate. 2012 Journal Article http://hdl.handle.net/20.500.11937/36593 10.1039/c1nr11106j RSC Publishing fulltext |
| spellingShingle | ionic nanoparticles Atomistic theory and simulation Spagnoli, Dino Gale, Julian Atomistic theory and simulation of the morphology and structure of ionic nanoparticles |
| title | Atomistic theory and simulation of the morphology and structure of ionic nanoparticles |
| title_full | Atomistic theory and simulation of the morphology and structure of ionic nanoparticles |
| title_fullStr | Atomistic theory and simulation of the morphology and structure of ionic nanoparticles |
| title_full_unstemmed | Atomistic theory and simulation of the morphology and structure of ionic nanoparticles |
| title_short | Atomistic theory and simulation of the morphology and structure of ionic nanoparticles |
| title_sort | atomistic theory and simulation of the morphology and structure of ionic nanoparticles |
| topic | ionic nanoparticles Atomistic theory and simulation |
| url | http://hdl.handle.net/20.500.11937/36593 |