Dynamical aspects and the role of IVR for the reactivity of noble metal clusters towards molecular oxygen
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Here, we present the dynamical aspects and the role of internal energy redistribution (IVR) in the reactivity of noble metal clusters towards O2. We show on the example of Ag3O2 - / Ag3O2 / Ag3O2 + that NeNePo spectroscopy carried out under zero electron kinetic energy (ZEKE) conditions can be a powerful tool to investigate the geometry relaxation and IVR induced by photodetachment in real time. Furthermore, we demonstrate that difference in the reactivity of Ag6 - and Au6 - towards O2 can be attributed to different nature of the IVR process. Dissipative IVR in Ag6 - favors fast complex stabilization, whereas resonant IVR found for Au6 - might be an important factor determining the catalytic activity of Au6 - cluster in the CO oxidation.
PACS.31.15.Qg Molecular dynamics and other numerical methods 31.15.Ar Ab initio calculations
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- T.M. Bernhardt, J. Hagen, L.D. Socaciu, J. Le Roux, D. Popolan, M. Vaida, L. Wöste, R. Mitrić, V. Bonačić-Koutecký, A. Heidenreich, J. Jortner, Chem. Phys. Chem. 6, 243 (2005) Google Scholar