Nature of versatile chemisorption on TiC(111) and TiN(111) surfaces |
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Authors: | Carlo Ruberto Aleksandra Vojvodic Bengt I Lundqvist |
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Institution: | Department of Applied Physics, Chalmers University of Technology, SE-412 96 Göteborg, Sweden |
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Abstract: | Density-functional calculations on the polar TiX(111) (X = C, N) surfaces show (i) for clean surfaces, strong Ti3d-derived surface resonances (SR’s) at the Fermi level and X2p-derived SR’s deep in the upper valence band and (ii) for adatoms in periods 1-3, pyramidic trends in atomic adsorption energies, peaking at oxygen (9 eV). A concerted-coupling model, where adatom states couple to both kinds of SR’s in a concerted way, describes the adsorption. The chemisorption versatility and the general nature of the model indicate ramifications and predictive abilities in, e.g., growth and catalysis. |
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Keywords: | 68 43 -h 73 43 Cd 73 20 At 71 20 Be |
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