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- W928674611 abstract "Using the first-principles method, the configurations and electronic structures for the adsorption of CO molecule on TiC(001) surface were investigated in details with a slab model. Our results showed that the CO molecule tended to occupy the atop site of the surface Ti atom through its C ending, and the predicted adsorption energy, the positions of CO valence levels and the red shift of C-O stretching frequency were in agreement with the experimental observations. By analyzing the band structures and Mulliken population, when CO molecule was adsorbed by C ending, the compositions and energy levels of the corresponding 5μ and 2* states changed obviously with respect to CO in gas-phase , especially for the case that CO sited at the bridge site between two neighbor Ti atoms. Furthermore, the role of the surface state during the CO adsorption was discussed." @default.
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- W928674611 date "2008-01-01" @default.
- W928674611 modified "2023-10-14" @default.
- W928674611 title "Geometries and Electronic Structures for the Adsorption of CO Molecule on TiC(001) Surface" @default.
- W928674611 cites W2132905138 @default.
- W928674611 doi "https://doi.org/10.3866/pku.whxb20081019" @default.
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