| EPSRC Reference: |
GR/J34842/01 |
| Title: |
FIRST-PRINCIPLES STUDY OF MOLECULAR PROCESSES AT SEMICONDUCTOR OXIDE SURFACES |
| Principal Investigator: |
Gillan, Professor M |
| Other Investigators: |
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| Project Partners: |
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| Department: |
Physics |
| Organisation: |
Keele University |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
21 June 1994 |
Ends: |
20 December 1997 |
Value (£): |
93,643
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| EPSRC Research Topic Classifications: |
| Materials Characterisation |
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Summary on Grant Application Form |
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New methods for calculating the energetics of materials from first principles will be used to study the surface structure and the adsorption of molecules at the surfaces of oxide semiconductors, particularly tin oxide. The first principles methods to be used are based on density functional theory and pseudopotentials and will be applied in a recent improved implementation of the Car-Parrinello approach designed for massively parallel computers. The work will build on recent advances in treating the energetics of oxide surfaces using these techniques. The problems to be addressed include: (i) the nature of the relaxed equilibrium structure of the surface of tin oxide; (ii) the surface reconstructions that arise when the material loses oxygen from the surface, and the resulting changes of surface electronic structure; (iii) the energetics of the binding of molecules, particularly the understanding of the physical principles involved in the operation of gas sensors based on tin oxide.
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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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| Project URL: |
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| Further Information: |
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| Organisation Website: |
http://www.keele.ac.uk |