AVS 47th International Symposium
    Surface Science Tuesday Sessions
       Session SS-TuP

Paper SS-TuP5
Density-Functional Study of NO Dissociation on the Al(111) Surface

Tuesday, October 3, 2000, 5:30 pm, Room Exhibit Hall C & D

Session: Poster Session
Presenter: B. Razaznejad, Chalmers University of Technology, Sweden
Authors: B. Razaznejad, Chalmers University of Technology, Sweden
B.I. Lundqvist, Chalmers University of Technology, Sweden
Correspondent: Click to Email
A first-principles density-functional study utilizing the generalized-gradient approximation (GGA) for exchange-correlation effects is made for the energetics and electron structure of nitrid monoxide (NO) on the (111) surface of aluminum. The calculated adiabatic potential energy surfaces show that (i) when the molecule is kept perpendicular to the surface, with the oxygen atom down, there exist an activation barrier of 0.6 eV in the exit channel, while (ii) there exist a moleculer chemisorption state, identified as a "NO@sup 2-@" electron configuration, precursor to dissociation, when the molecule is kept parallel or perpendicular to the surface, with the nitrogen atom down. The complexity of the adiabatic potential energy surface indicates an interesting dynamics for NO dissociation on the (111) surface of aluminum.