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.
@article{arxiv.cond-mat/0604551,
title = {Nature of Versatile Chemisorption on TiC(111) and TiN(111) Surfaces},
author = {Carlo Ruberto and Aleksandra Vojvodic and Bengt I. Lundqvist},
journal= {arXiv preprint arXiv:cond-mat/0604551},
year = {2009}
}
Comments
5 pages, 4 figures, submitted to Physical Review Letters (2006)