AVS 49th International Symposium
    Surface Science Tuesday Sessions
       Session SS1-TuM

Paper SS1-TuM10
Determination of the Adsorption Site of a Polyatomic Adsorbate Using Vibrational Spectroscopy and ab initio Calculations: Methoxy and Ethoxy on Cu(100)

Tuesday, November 5, 2002, 11:20 am, Room C-108

Session: Hydrocarbon Catalysis
Presenter: P. Uvdal, Lund University, Sweden
Authors: P. Uvdal, Lund University, Sweden
M.P. Andersson, Lund University, Sweden
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Using infrared vibrational spectroscopy and ab initio electronic structure calculations of small metal cluster models we have determined the adsorption site of methoxy and ethoxy on Cu(100). The experimental intramolecular vibrational frequencies are very well reproduced by the model cluster representing the four-fold hollow adsorption site. In contrast calculated frequencies for intermolecular modes modeled by clusters representing bridge and on-top adsorption is not not reproduce as well.