- Conference date: 14–18 July 2009
- Location: Ann Arbor (Michigan)
The adsorption of and molecules on neutral gold clusters consisting of up to 10 atoms has been investigated using density‐functional theory. It is shown that in addition to a conventional mechanism of the catalytic activation of adsorbed on a gold cluster, the interaction of with gold clusters results in considerable weakening of the carbon‐carbon double bond. It is demonstrated that can be adsorbed on small gold clusters in two different configurations, corresponding to the π‐ and di‐σ‐bonded species. Adsorption in the π‐bonded mode dominates over the di‐σ mode for all considered cluster sizes n, with the exception of the neutral system. A striking difference is found in the size‐dependence of the adsorption energy of bonded to the neutral gold clusters in the π and di‐σ configurations. The important role of the electronic shell effects in the di‐σ mode of ethylene adsorption on neutral gold clusters is demonstrated.
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