Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (04): 808-814.doi: 10.3866/PKU.WHXB20110407

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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

YU Yong-Jiang, WANG Hua-Yang, YANG Chuan-Lu, CHEN Jian-Nong   

  1. School of Physics, Ludong University, Yantai 264025, Shandong Province, P. R. China
  • Received:2010-11-16 Revised:2011-01-06 Published:2011-03-29
  • Contact: YU Yong-Jiang E-mail:ldyuyongjiang@yahoo.com.cn
  • Supported by:

    The project was supported by the Natural Science Foundation of Shandong Province, China (Z2008A02) and Precision Instruments Upgrading Project Fund of Shandong Province, China (2010GJC20808-16).

Abstract:

The adsorption property of a single ethanol molecule on Aun(n=2-9) clusters was investigated using density functional theory. The results show that the most stable structure of the Aun(n=2-9) clusters is a two-dimensional plane structure. Among all the Aun(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 Aun(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 Aun clusters as the main adsorbing body and ethanol molecule change slightly in the process, which reveals that the interaction between the Aun clusters and the ethanol molecules is a weak interaction.

Key words: Au cluster, Ethanol molecule, Density functional theory

MSC2000: 

  • O641