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Nature of Chemisorption on Titanium Carbide and Nitride

Carlo Ruberto·Aleksandra Vojvodic·Bengt I. Lundqvist
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Abstract

Extensive density-functional calculations are performed to understand atomic chemisorption on the TiC(111) and TiN(111) surfaces, in particular the calculated pyramid-shaped trends in the adsorption energies for second- and third-period adatoms. Our previously proposed concerted-coupling model for chemisorption on TiC(111) is tested against new results for adsorption on TiN(111) and found to apply on this surface as well, thus reflecting both similarities and differences in electronic structure between the two compounds.

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Carlo Ruberto, Aleksandra Vojvodic, Bengt I. Lundqvist. 2005-11-17. Nature of Chemisorption on Titanium Carbide and Nitride. https://doi.org/10.1016/j.susc.2005.11.054

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