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University of Cambridge > Talks.cam > Physics and Chemistry of Solids Group > Diffusion dynamics of adsorbates from tunnelling and other quantum effects

## Diffusion dynamics of adsorbates from tunnelling and other quantum effectsAdd to your list(s) Download to your calendar using vCal - Roberto Marquardt, Laboratory of Quantum Chemistry, University of Strasbourg, France
- Thursday 18 February 2016, 16:00-17:00
- Mott Seminar Room, Cavendish Laboratory.
If you have a question about this talk, please contact Stephen Walley. The formula proposed by van Hove in 1954 [1] for the dynamical structure factor (DSF) related to particle scattering at mobile adsorbates has recently been extended to the case when the adsorbatesâ€™ excited states have finite lifetimes due to relaxation phenomena [2]. The new formula is evaluated quantum mechanically using wavefunctions, energies and lifetimes of vibrational states obtained for H/Pd(111) from first principle 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 friction rate. In this talk, I present the new formula and show how applications perform on similar systems. In particular I show that quantum effects such as tunnelling and resonances might be important for the diffusion of adsorbates even at room temperature. References [1] L. van Hove, Phys. Rev. 95, 249{262 (1954). [2] T. Firmino, R. Marquardt, F. Gatti, W. Dong, J. Phys. Chem. Lett. 5 4270-4274 (2014). [3] A. P. Jardine, G. Alexandrowicz, H. Hedgeland, W. Allison, J. Ellis, Phys. Chem. Chem. Phys. 11 3355-3374 (2009). This talk is part of the Physics and Chemistry of Solids Group series. ## This talk is included in these lists:- All Cavendish Laboratory Seminars
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