Dynamics simulation of N(2) scattering onto W(100,110) surfaces: A stringent test for the recently developed flexible periodic London-Eyring-Polanyi-Sato potential energy surface.
An efficient method to construct the six dimensional global potential energy surface (PES) for two atoms interacting with a periodic rigid surface, the flexible periodic London-Eyring-Polanyi-Sato model, has been proposed recently. The main advantages of this model, compared to state-of-the-art interpolated ab initio PESs developed in the past, reside in its global nature along with the small number of electronic structure calculations required for its construction. In this work, we investigate to which extent this global representation is able to reproduce the fine details of the scattering dynamics of N(2) onto W(100,110) surfaces reported in previous dynamics simulations based on locally interpolated PESs. The N(2)/W(100) and N(2)/W(110) systems are chosen as benchmarks as they exhibit very unusual and distinct dissociative adsorption dynamics although chemically similar. The reaction pathways as well as the role of dynamic trapping are scrutinized. Besides, elastic/inelastic scattering dynamics including internal state and angular distributions of reflected molecules are also investigated. The results are shown to be in fair agreement with previous theoretical predictions.
Institut des Sciences Moléculaires, UMR 5255 CNRS-Université Bordeaux 1, 351 Cours de la Libération, 33405 Talence Cedex, France.
L
L
Martin-Gondre
C
C
Crespos
P
P
Larregaray
J C
JC
Rayez
B
B
van Ootegem
D
D
Conte