Monday, April 6, 2009, 10:00 am — Bldg. 735 - Conf. Rm. B
Computational tools are used in conjunction with experiment to understand adsorption and reactions on gold surfaces. We use density functional theory calculations to better understand how oxygen and chlorine affect the morphology of the gold surface and how the adosborate-gold bond can change as a function of coverage. The important temperature dependence on the oxygen-gold interaction also motivated the use of ab-initio molecular dynamics to model the dynamic surface modification during adsorption of atomic oxygen and the reaction of CO on these surfaces. A 'bigger picture' of the theoretical modeling of surfaces will also be discussed, with some examples of downfalls of current approaches and some guesses at where developments will be made next.
Hosted by: Mark Hybertsen
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