Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5426902 | Surface Science | 2006 | 7 Pages |
Abstract
Extensive density-functional calculations are performed to understand atomic chemisorption on the TiC(1Â 1Â 1) and TiN(1Â 1Â 1) 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(1Â 1Â 1) is tested against new results for adsorption on TiN(1Â 1Â 1) and found to apply on this surface as well, thus reflecting both similarities and differences in electronic structure between the two compounds.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Carlo Ruberto, Aleksandra Vojvodic, Bengt I. Lundqvist,