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CATEGORIES:Theory of Condensed Matter
SUMMARY:Towards realistic calculations of molecular adsorp
 tion and desorption on surfaces - Prof. Dario Alfè
 \, University College London
DTSTART;TZID=Europe/London:20101118T141500
DTEND;TZID=Europe/London:20101118T151500
UID:TALK22261AThttp://talks.cam.ac.uk
URL:http://talks.cam.ac.uk/talk/index/22261
DESCRIPTION:Thermal desorption spectroscopy (TDS) experiments 
 provide a natural point of contact between experim
 ental\nand computational surface physics. Two main
  issues are involved in the correct calculation of
  TDS spectra:\ni) full statistical mechanics treat
 ment of desorption and ii) accurate quantum mechan
 ical description of the electronic and ionic\ndegr
 ees of freedom. In this talk I will discuss both i
 ssues. First I will present a formulation that all
 ows the calculation of\nthe absolute rate of desor
 ption with no statistical mechanics approximation.
  The method is applied to the desorption of\nwater
  on the MgO(001) surface in the low coverage limit
 \, using density functional theory as the underlin
 ing quantum mechanics method. Then I will discuss 
 how to include nuclear quantum effects and how to 
 refine the calculations using\nmore accurate quant
 um Monte Carlo techniques\, using thermodynamic in
 tegration to compute chemical potentials.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
CONTACT:Dr G Moller
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