Ab initio molecular dynamics study of methanol adsorption on copper clusters

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

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)441-449
Number of pages9
JournalJournal of Physical Chemistry A
Volume111
Issue number3
DOIs
Publication statusPublished - 2007 Jan 25

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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