AVS 46th International Symposium
    Surface Science Division Thursday Sessions
       Session SS2-ThA

Paper SS2-ThA9
The Vibrational Spectra of Adsorbed Alkoxies on Cu(100) and W(110): Experimental Data and ab initio Calculations

Thursday, October 28, 1999, 4:40 pm, Room 607

Session: Adsorption at Surfaces
Presenter: P. Uvdal, Lund University, Sweden
Authors: P. Uvdal, Lund University, Sweden
R. Ásmundsson, Lund University, Sweden
A.D. McKerell, Jr., University of Maryland
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Using surface FTIR spectroscopy we have measured the vibrational spectra of different alkoxies adsorbed on single crystal surfaces of Cu(100) and W(110). It is demonstrated how modification of the alkyl chain and the associated changes in the experimental vibrational spectra can be calculated with a high degree of accuracy using ab initio electronic structure calculations of an alkoxy-metal complex as the model. Analysis of the symmetry properties of the calculated normal modes allows for a determination of the geometry of the adsorbed species.