Abstract
Theoretical calculations using the DV-Xα-MO method have been performed for various clusters to investigate the chemisorption site of oxygen on the NbC(100) surface. The electronic edge effects arising from the use of the cluster model were found to be small when the total local density of states (LDOS) curve for a surface atom surrounded by all of their nearest-neighbor atoms was compared with ultraviolet photoelectron spectroscopy (UPS) spectrum. It was found that an oxygen chemisorbed on such a surrounded carbon atom created stable covalent bonds with neighboring niobium atoms as well as the carbon atom, and that the LDOS difference curve of the carbon on-top model was in good agreement with UPS difference spectrum of oxygen adsorbed on a NbC(100) surface. However, the oxygen adsorbed on the niobium atom was unstable, and the calculated LDOS curve was not in agreement with the experimental UPS spectrum.
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