Trends in Atomic Adsorption on Titanium Carbide and Nitride

Details Trends in Atomic Adsorption on Titanium Carbide and Nitride Trends in Atomic Adsorption on Titanium Carbide and Nitride

2005-11-16

arxiv.org/abs/cond-mat/0511406v1

Physics

Condensed Matter

Materials Science

5 pages, 4 figures, 2 tables, conference proceeding presented at ECOSS-23 (Berlin, 2005), submitted to Surf. Sci. (2005)

Scientific paper

10.1016/j.susc.2006.01.067

Extensive density-functional calculations on atomic chemisorption of H, B, C, N, O, F, Al, Si, P, S, and Cl on the polar TiC(111) and TiN(111) yield similar adsorption trends for the two surfaces: (i) pyramid-like adsorption-energy trends along the adatom periods; (ii) strongest adsorption for O, C, N, S, and F; (iii) large adsorption variety; (iv) record-high adsorption energy for O (8.4-8.8 eV). However, a stronger adsorption on TiN is found for elements on the left of the periodic table and on TiC for elements on the right. The results support that a concerted-coupling model, proposed for chemisorption on TiC, applies also to TiN.

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