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Citation: GAN Qin-Fang, NI Bi-Lian, LI Yi, DING Kai-Ning, ZHANG Yong-Fan. Geometries and Electronic Structures for the Adsorption of CO Molecule on TiC(001) Surface[J]. Acta Physico-Chimica Sinica, ;2008, 24(10): 1850-1858. doi: 10.3866/PKU.WHXB20081019 shu

Geometries and Electronic Structures for the Adsorption of CO Molecule on TiC(001) Surface

1.
Department of Chemistry, Fuzhou University, Fuzhou 350002, P. R. China; Department of Fundamental Chemistry, College of Pharmacy, Fujian Medical University, Fuzhou 350004, P. R. China

Received Date: 7 April 2008
Available Online: 15 September 2008

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 Mvlliken population, when CO molecule was adsorbed by C ending, the compositions and energy levels of the corresponding 5σ and 2π-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.
- Transition metal carbides; Surface adsorption; Band structure; Density functional theory
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