乙烯在中性、阴离子和阳离子金簇上的吸附
Adsorption of Ethylene on Neutral, Anionic and Cationic Gold Clusters
摘要：
用密度泛函理论研究了乙烯分子在中性、阴离子和阳离子金原子簇上的吸附。它表明，C2 H4可以吸附在小的金簇在两种不同的配置，对应的π和二σ键合物种。在π键合模式的吸附占主导地位的二西格玛模式在所有考虑的集群大小n，除了中性C2 H4-Au5系统。一个显着的差异被发现在的π和二西格玛配置的中性金团簇的C2 H4键合的吸附能的尺寸依赖性。证明了电子壳层效应在乙烯在中性金团簇上吸附的双西格玛模式中的重要作用。结果表明，C_2H_4与小团簇的相互作用强烈地依赖于它们的电荷。典型的位移中的振动频率的C2 H4吸附在π和二西格玛配置提供了一个指导，以实验区分两种模式的吸附。
英文摘要：
The adsorption of ethylene molecule 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 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 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 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 C2H4 with small gold clusters strongly depends on their charge. The typical shift in the vibrational frequencies of C2H4 adsorbed in the pi- and the di-sigma configurations gives a guidance to experimentally distinguish between the two modes of adsorption.
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