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SUMMARY:The dynamics of molecules on oxide surfaces modelled with ab initi
 o methods - Mike Gillan\, London Centre for Nanotechnology\, University Co
 llege London
DTSTART:20080515T150000Z
DTEND:20080515T160000Z
UID:TALK10732@talks.cam.ac.uk
CONTACT:Stephen Walley
DESCRIPTION:Ab initio methods based on density functional theory (DFT) hav
 e been used for many years to study the energetics of molecules on surface
 s\, 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 s
 hould be possible to extend the techniques to give ab initio phase diagram
 s of surface adsorbates.\n\n
LOCATION:Mott Seminar Room\, Cavendish Laboratory\, Department of Physics
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