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

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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 1013 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 Surfaces, Microstructure and Fracture Group series.

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