Abstract
The barrier for dissociative adsorption of on Al(110) has been calculated within the generalized gradient approximation. A pronounced increase of the barrier height is found compared with what is calculated in the local density approximation (LDA). The apparent LDA underestimation of the barrier height is shown to be intimately linked with the LDA underbinding of core electrons and we suggest it to be a general phenomenon not limited to the particular nonlocal exchange-correlation approximation used or the particular system studied.
- Received 12 February 1993
DOI:https://doi.org/10.1103/PhysRevLett.70.3971
©1993 American Physical Society