物理化学学报 >> 2011, Vol. 27 >> Issue (04): 808-814.doi: 10.3866/PKU.WHXB20110407

理论与计算化学 上一篇    下一篇

Aun(n=2-9)团簇与乙醇分子相互作用的第一性原理研究

于永江, 王华阳, 杨传路, 陈建农   

  1. 鲁东大学物理学院, 山东 烟台 264025
  • 收稿日期:2010-11-16 修回日期:2011-01-06 发布日期:2011-03-29
  • 通讯作者: 于永江 E-mail:ldyuyongjiang@yahoo.com.cn
  • 基金资助:

    山东省自然科学基金(Z2008A02)和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

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).

摘要:

利用密度泛函理论研究了Aun(n=2-9)团簇吸附一个乙醇分子的结构和电子性质. 研究结果表明: Aun(n=2-9)团簇的最稳定构型为二维平面结构, Au6团簇最稳定; 吸附过程是通过金团簇上一个特定的金原子与乙醇分子中氧原子相互作用完成, 形成了20种稳定构型; 金原子的配位数对吸附作用影响明显; 作为吸附主体的金团簇和被吸附的乙醇分子在吸附前后构型无明显变化, 它们之间为弱相互作用.

关键词: 金团簇, 乙醇分子, 密度泛函理论

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