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Nature of Versatile Chemisorption on TiC(111) and TiN(111) Surfaces

Carlo Ruberto·Aleksandra Vojvodic·Bengt I. Lundqvist
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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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Carlo Ruberto, Aleksandra Vojvodic, Bengt I. Lundqvist. 2006-04-24. Nature of Versatile Chemisorption on TiC(111) and TiN(111) Surfaces. https://doi.org/10.1016/j.ssc.2006.08.054

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