Theoretical calculation of vibrations of adsorbed species |
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Authors: | PS Bagus Inder P Batra CW Bauschlicher R Broer |
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Institution: | 1. IBM Research Laboratory, San Jose, California 95193 USA;2. NASA Ames Research Center, Moffett Field, California 94035 USA |
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Abstract: | The chemisorption of oxygen on Lithium, Aluminum, Nickel and Copper surfaces has been investigated using the ab initio Hartree-Fock cluster model. These substrates have the possibility for different bonding in that Li is a simple s metal, Al an s, p and Ni(Cu) an s, p, d metal. In all cases, we have calculated binding energy curves as a function of the oxygen-metal distance. Using these curves, we have derived oxygen-metal normal vibrational frequencies, and the equilibrium bond distance. We have compared the calculated vibrational energy with electron energy loss spectroscopic (EELS) data for Al and find a satisfactory agreement. We discuss O adsorbed on Ni(100) for which coverage dependent loss peaks have been reported but no generally acceptable interpretation exists to date. |
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