Towards realistic calculations of molecular adsorption and desorption on surfaces
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If you have a question about this talk, please contact Dr G Moller.
Thermal desorption spectroscopy (TDS) experiments provide a natural point of contact between experimental
and computational surface physics. Two main issues are involved in the correct calculation of TDS spectra:
i) full statistical mechanics treatment of desorption and ii) accurate quantum mechanical description of the electronic and ionic
degrees of freedom. In this talk I will discuss both issues. First I will present a formulation that allows the calculation of
the absolute rate of desorption with no statistical mechanics approximation. The method is applied to the desorption of
water on the MgO(001) surface in the low coverage limit, using density functional theory as the underlining quantum mechanics method. Then I will discuss how to include nuclear quantum effects and how to refine the calculations using
more accurate quantum Monte Carlo techniques, using thermodynamic integration to compute chemical potentials.
This talk is part of the Theory of Condensed Matter series.
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