Constant Pressure Molecular Modeling of Six Optimised Titanium Oxide Polymorphs: Metal Oxide Semiconductors
Six polymorphs of Titania which include Rutile, Anatase, Brookite, high-pressure Brookite, the columbite-type TiO2-II and Corundum-like type CLT, have been modelled under constant pressure using the General Utility Lattice Program (GULP) with results comparing favourably with the classical and long...
| Main Authors: | , , , , |
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| Format: | Journal Article |
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Canadian Center of Science and Education
2010
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| Online Access: | http://hdl.handle.net/20.500.11937/25956 |
| _version_ | 1848751850110582784 |
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| author | Akindeju, M Pareek, Vishnu Rohl, Andrew Carter, Damien Tade, Moses |
| author_facet | Akindeju, M Pareek, Vishnu Rohl, Andrew Carter, Damien Tade, Moses |
| author_sort | Akindeju, M |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Six polymorphs of Titania which include Rutile, Anatase, Brookite, high-pressure Brookite, the columbite-type TiO2-II and Corundum-like type CLT, have been modelled under constant pressure using the General Utility Lattice Program (GULP) with results comparing favourably with the classical and long standing molecular dynamics model by Matsui and Akaogi (1991). Using energy (Buckingham potential model) minimization criteria with no need for thermal expansivity correction, the simulation yielded satisfactory mechanical and thermodynamic properties, and produced stable optimized nanoparticle for the polymorphs investigated except the CLT. Our procedure and results were validated by conducting a Molecular Dynamic optimization for all six polymorphs and using the Broyden-Fletcher-Goldfarb-Shanno: BFGS optimizer with a secondary switch to Rational Functional Optimization- RFO with satisfactory results. Our simulations suggests that enhanced performances for wide-bandgap semiconductors and of photovoltaic cell electrodes can be a reality with lower heat capacity Titania polymorphs. |
| first_indexed | 2025-11-14T07:59:16Z |
| format | Journal Article |
| id | curtin-20.500.11937-25956 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:59:16Z |
| publishDate | 2010 |
| publisher | Canadian Center of Science and Education |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-259562017-01-30T12:51:04Z Constant Pressure Molecular Modeling of Six Optimised Titanium Oxide Polymorphs: Metal Oxide Semiconductors Akindeju, M Pareek, Vishnu Rohl, Andrew Carter, Damien Tade, Moses Six polymorphs of Titania which include Rutile, Anatase, Brookite, high-pressure Brookite, the columbite-type TiO2-II and Corundum-like type CLT, have been modelled under constant pressure using the General Utility Lattice Program (GULP) with results comparing favourably with the classical and long standing molecular dynamics model by Matsui and Akaogi (1991). Using energy (Buckingham potential model) minimization criteria with no need for thermal expansivity correction, the simulation yielded satisfactory mechanical and thermodynamic properties, and produced stable optimized nanoparticle for the polymorphs investigated except the CLT. Our procedure and results were validated by conducting a Molecular Dynamic optimization for all six polymorphs and using the Broyden-Fletcher-Goldfarb-Shanno: BFGS optimizer with a secondary switch to Rational Functional Optimization- RFO with satisfactory results. Our simulations suggests that enhanced performances for wide-bandgap semiconductors and of photovoltaic cell electrodes can be a reality with lower heat capacity Titania polymorphs. 2010 Journal Article http://hdl.handle.net/20.500.11937/25956 Canadian Center of Science and Education restricted |
| spellingShingle | Akindeju, M Pareek, Vishnu Rohl, Andrew Carter, Damien Tade, Moses Constant Pressure Molecular Modeling of Six Optimised Titanium Oxide Polymorphs: Metal Oxide Semiconductors |
| title | Constant Pressure Molecular Modeling of Six Optimised Titanium Oxide Polymorphs: Metal Oxide Semiconductors |
| title_full | Constant Pressure Molecular Modeling of Six Optimised Titanium Oxide Polymorphs: Metal Oxide Semiconductors |
| title_fullStr | Constant Pressure Molecular Modeling of Six Optimised Titanium Oxide Polymorphs: Metal Oxide Semiconductors |
| title_full_unstemmed | Constant Pressure Molecular Modeling of Six Optimised Titanium Oxide Polymorphs: Metal Oxide Semiconductors |
| title_short | Constant Pressure Molecular Modeling of Six Optimised Titanium Oxide Polymorphs: Metal Oxide Semiconductors |
| title_sort | constant pressure molecular modeling of six optimised titanium oxide polymorphs: metal oxide semiconductors |
| url | http://hdl.handle.net/20.500.11937/25956 |