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

作者：Lyalin Andrey^*; Taketsugu Tetsuya

来源：Journal of Physical Chemistry C, 2010, 114(6): 2484-2493.

DOI：10.1021/jp909505y

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 C(2)H(4) can be adsorbed on small gold clusters in two different configurations, corresponding to the pi- and di-sigma-bonded species. Adsorption in the pi-bonded mode dominates over the di-sigma mode over all considered cluster sizes n, with the exception of the neutral C(2)H(4)-Au(5) system. A striking difference is found in the size dependence of the adsorption energy Of C(2)H(4) bonded to the neutral gold clusters in the pi and di-sigma configurations. The important role of the electronic shell effects in the di-sigma mode of ethylene adsorption on neutral gold Clusters is demonstrated. It is shown that the interaction of C(2)H(4) with small gold clusters strongly depends on their charge. The typical shift in the vibrational frequencies of C(2)H(4) adsorbed in the pi and the di-sigma configurations gives a guidance to experimentally distinguish between the two modes of adsorption.

• 出版日期2010-2-18