Regensburg 2002 – wissenschaftliches Programm
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CPP: Chemische Physik und Polymerphysik
CPP 14: Poster: Kolloidale Systeme
CPP 14.7: Poster
Mittwoch, 13. März 2002, 16:30–18:00, B
Chemisorption of hydrogen on small gold clusters: Theory and experiment — •Dominik Fischer1,2, Wanda Andreoni1, Alessandro Curioni1, Henrik Grönbeck1, Stefan Burkart2, and Gerd Ganteför2 — 1IBM Research Laboratory Rüschlikon — 2University of Konstanz, Department of Physics
We present photodetachment spectra of monohydrogenated gold clusters and calculations based on density functional theory (DFT) that unravel the origin of the vertical detachment energies (VDEs). We investigate the validity of the standard interpretation that associates VDEs to ground-state isomers. We propose a new interpretation that is consistent with both the most probable formation route and the structure of the parent clusters. This gives excellent agreement with experiment. Our results have general implications for the interpretation of VDEs when applied to the study of chemisorption on finite systems.