Ab initio molecular dynamics study of methanol adsorption on copper clusters

Wen-Dung Hsu, Masahiko Ichihashi, Tamotsu Kondow, Susan B. Sinnott

研究成果: Article同行評審

25 引文 斯高帕斯(Scopus)

摘要

The preferential structures of small copper clusters Cun (n = 2-9) and the adsorption of methanol molecules on these clusters are examined with first principles, molecular dynamics simulations. The results show that the copper clusters undergo systematic changes in bond length and bond order associated with altering their preferential structures from one-dimensional structures, to two-dimensional and three-dimensional structures. The results also indicate that low coordination number sites on the copper clusters are both the most favorable for methanol adsorption and have the greatest localization of electronic charge. The simulations predict that charge transfer between the neutral copper clusters and the incident methanol molecules is a key process by which adsorption is stabilized. Importantly, the changes in the dimensionality of the copper clusters do not significantly influence methanol adsorption.

原文English
頁(從 - 到)441-449
頁數9
期刊Journal of Physical Chemistry A
111
發行號3
DOIs
出版狀態Published - 2007 一月 25

All Science Journal Classification (ASJC) codes

  • 物理與理論化學

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