The dynamics of molecules on oxide surfaces modelled with ab initio methods

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• Mike Gillan, London Centre for Nanotechnology, University College London
• Thursday 15 May 2008, 16:00-17:00
• Mott Seminar Room, Cavendish Laboratory, Department of Physics.

If you have a question about this talk, please contact Stephen Walley.

Ab initio methods based on density functional theory (DFT) have been used for many years to study the energetics of molecules on surfaces, but there has been rather little work on the dynamics of molecules. I will describe the first attempts to calculate the absolute desorption rate of a molecule from a surface using direct DFT modelling. The calculations yield absolute values for the frequency prefactor, and I will show that this can be very different from the value 10^{13 s}-1 that is often assumed in the interpretation of experimental results. I will point out that it should be possible to extend the techniques to give ab initio phase diagrams of surface adsorbates.

This talk is part of the Physics and Chemistry of Solids Group series.

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