| EPSRC Reference: |
GR/N03891/01 |
| Title: |
THEORY OF REACTIVE SCATTERING AT SURFACES: CHARGE TRANSFER AND PRECURSOR MEDIATED REACTIONS |
| Principal Investigator: |
Darling, Dr GR |
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| Department: |
Surface Science (IRC) |
| Organisation: |
University of Liverpool |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
21 January 2000 |
Ends: |
20 January 2003 |
Value (£): |
59,287
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| EPSRC Research Topic Classifications: |
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| EPSRC Industrial Sector Classifications: |
| Manufacturing |
Chemicals |
| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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I will investigate charge transfer reactions in grazing-incidence atom scattering at ionic surfaces by combining a semi-empirical valence bond treatment of the energetics with wave-packet propagation to solve the quantum dynamics. I will establish a model describing both the threshold and high-energy for a range of atomic projectiles (F, O and H) and surfaces (alkali-halides and oxides). Two and three-dimensional models will be compared, potential energy parameters will be varied and different incidence conditions will be treated to elucidate the main contributory factors in the reaction. Steering and subsequent absorption of H projectiles will be assessed using three-dimensional quantum and classical dynamics. I also propose to study precursor-mediated dynamics in the dissociation of diatomic molecules (N2) at metal surfaces (W). Using the CASTEP program, energetics will be computed to guide construction of model potential energy surfaces. These will be used to solve the dynamics by classical molecular dynamics, including surface motion in addition to projectile motion. The contributions of trapping in precursor states and direct reaction will be assessed as will the role of steering in both these phenomena. Further energy calculations will be performed for other metal surfaces to determine the generality of the observed behaviours.
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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.liv.ac.uk |