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

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Title: Adsorption of Ethylene on Neutral, Anionic, and Cationic Gold Clusters
Authors: Lyalin, Andrey Browse this author
Taketsugu, Tetsuya Browse this author →KAKEN DB
Issue Date: 18-Feb-2010
Publisher: American Chemical Society
Journal Title: Journal of Physical Chemistry C
Volume: 114
Issue: 6
Start Page: 2484
End Page: 2493
Publisher DOI: 10.1021/jp909505y
Abstract: 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.
Type: article
Appears in Collections:理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 武次 徹也

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