open access

https://hdl.handle.net/2115/47462

Adsorption of Ethylene on Neutral, Anionic, and Cationic Gold Clusters

英語

2010-02-18

American Chemical Society

Journal of Physical Chemistry C

114(6)

2484-2493

The adsorption of ethylene molecules on neutral, anionic, and cationic gold clusters consisting of up to 10 atoms has been investigated using density functional theory. It is demonstrated that C2H4 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 over all considered cluster sizes n, with the exception of the neutral C2H4-Au5 system. A striking difference is found in the size dependence of the adsorption energy of C2H4 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. It is shown that the interaction of C2H4 with small gold clusters strongly depends on their charge. The typical shift in the vibrational frequencies of C2H4 adsorbed in the π and the di-σ configurations gives a guidance to experimentally distinguish between the two modes of adsorption.

学術雑誌論文

Version of Record

1932-7447

1932-7455