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

摘要

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.