Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5426393 | Surface Science | 2006 | 5 Pages |
Abstract
Extensive density-functional calculations on atomic chemisorption of H, B, C, N, O, F, Al, Si, P, S, and Cl on the polar TiC(1Â 1Â 1) and TiN(1Â 1Â 1) 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 (8.4-8.8Â 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.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Aleksandra Vojvodic, Carlo Ruberto, Bengt I. Lundqvist,