BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Talks.cam//talks.cam.ac.uk//
X-WR-CALNAME:Talks.cam
BEGIN:VEVENT
SUMMARY:Diffusion dynamics of adsorbates from tunnelling and other quantum
  effects - Roberto Marquardt\, Laboratory of Quantum Chemistry\, Universit
 y of Strasbourg\, France
DTSTART:20160218T160000Z
DTEND:20160218T170000Z
UID:TALK62611@talks.cam.ac.uk
CONTACT:Stephen Walley
DESCRIPTION:The formula proposed by van Hove in 1954 [1] for the dynamical
  structure factor (DSF) related to particle scattering at mobile adsorbate
 s has recently been extended to the case when the adsorbates’ excited st
 ates have finite lifetimes due to relaxation phenomena [2]. \n\nThe new fo
 rmula is evaluated quantum mechanically using wavefunctions\, energies and
  lifetimes of vibrational states obtained for H/Pd(111) from first princip
 le calculations. The results are capable of capturing qualitative features
  of diffusion rates measured for similar systems [3]\, if one assumes that
  the total rate obtained from the DSF is the sum of a diffusion and a fric
 tion rate.\n\nIn this talk\, I present the new formula and show how applic
 ations perform on similar systems. In particular I show that quantum effec
 ts such as tunnelling and resonances might be important for the diffusion 
 of adsorbates even at room temperature.\n\nReferences\n\n[1] L. van Hove\,
  Phys. Rev. 95\, 249{262 (1954).\n\n[2] T. Firmino\, R. Marquardt\, F. Gat
 ti\, W. Dong\, J. Phys. Chem. Lett. 5 4270-4274 (2014).\n\n[3] A. P. Jardi
 ne\, G. Alexandrowicz\, H. Hedgeland\, W. Allison\, J. Ellis\, Phys. Chem.
  Chem. Phys. 11 3355-3374 (2009).\n
LOCATION:Mott Seminar Room\, Cavendish Laboratory
END:VEVENT
END:VCALENDAR