Nature of Chemisorption on Titanium Carbide and Nitride

Details Nature of Chemisorption on Titanium Carbide and Nitride Nature of Chemisorption on Titanium Carbide and Nitride

2005-11-17

arxiv.org/abs/cond-mat/0511440v1

Physics

Condensed Matter

Materials Science

7 pages, 4 figures, conference proceeding presented at IWSP-2005 (Polanica Zdoj, Poland, 2005), submitted to Surf. Sci. (2005)

Scientific paper

10.1016/j.susc.2005.11.054

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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