Citation: YU Yong-Jiang, WANG Hua-Yang, YANG Chuan-Lu, CHEN Jian-Nong. First-Principles Investigation on the Interaction of Au_n(n=2-9) Clusters with Ethanol[J]. Acta Physico-Chimica Sinica, ;2011, 27(04): 808-814. doi: 10.3866/PKU.WHXB20110407 shu

First-Principles Investigation on the Interaction of Au_n(n=2-9) Clusters with Ethanol

1.
School of Physics, Ludong University, Yantai 264025, Shandong Province, P. R. China

Received Date: 16 November 2010
Available Online: 1 March 2011
Fund Project: 山东省自然科学基金(Z2008A02) (Z2008A02)山东省大型科学仪器设备升级改造技术研究项目(2010GJC₂0808-16)资助 (2010GJC₂0808-16)

The adsorption property of a single ethanol molecule on Au_n(n=2-9) clusters was investigated using density functional theory. The results show that the most stable structure of the Au_n(n=2-9) clusters is a two-dimensional plane structure. Among all the Au_n(n=2-9) clusters, the Au6 cluster is the most stable. The adsorption is achieved by an interaction between a specific Au atom in the Au_n(n=2-9) clusters and an oxygen atom in ethanol resulting in the formation of 20 stable structures. The adsorption is strongly influenced by the coordination number of the Au atoms. The structures of Au_n clusters as the main adsorbing body and ethanol molecule change slightly in the process, which reveals that the interaction between the Au_n clusters and the ethanol molecules is a weak interaction.
- Au cluster,
- Ethanol molecule,
- Density functional theory
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沈阳化工大学材料科学与工程学院沈阳 110142

First-Principles Investigation on the Interaction of Aun(n=2-9) Clusters with Ethanol

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通讯作者: 陈斌, bchen63@163.com

First-Principles Investigation on the Interaction of Au_n(n=2-9) Clusters with Ethanol