Grant Johnson - Joint experimental and theoretical investigations of the reactivity of Au2On- and Au3On- (n=1-5) with carbon monoxide

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  Publication Details (including relevant citation   information):

JOURNAL OF CHEMICAL PHYSICS

Volume: 125

  Issue:   20

Article Number:204311

DOI:10.1063/1.2371002

Published: NOV 28 2006

  Abstract:

    The interactions between small gold oxide cluster anions,   Au2,3On- (n=1-5), and CO were investigated in a fast-flow reactor   mass spectrometer, and experimental results were verified with a   guided ion beam mass spectrometer. Density functional   calculations along with molecular dynamics simulations were also   utilized to explain the experimental findings. From these   studies, we show that, for the interactions between AumOn- and   CO, each atom counts. With the addition of a single gold atom, it   is observed that association of CO and replacement of O-2 by CO   become the dominant reaction channels as opposed to CO oxidation.   We also present results that show that the oxidation of CO takes   place only in the presence of a peripheral oxygen atom. However,   this condition is not always sufficient. Furthermore, the   association of CO onto AumOn- follows a general qualitative rule   based on the relationship between the energy of the cluster   lowest unoccupied molecular orbital and the binding energy of   CO.

  Address (URL): http://scitation.aip.org/content/aip/journal/jcp/125/20/10.1063/1.2371002

 

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