Ab initio based tight-binding molecular dynamics simulation of the sticking and scattering of O_2/Pt(111)

摘要

The sticking and scattering of O_2/Pt(111)has been studied by tight-binding molecular dynamics simulations based on an ab initio potential energy surface.We focus,in particular,on the sticking probability as a function of the angle of incidence and the energy and angular distributions in scattering.Our simulations provide an explanation for the seemingly paradox experimental findings that adsorption experiments suggest that the O_2/Pt(111)interaction potential should be strongly corrugated while scattering experiments indicate a rather small corrugation.The potential energy surface is indeed strongly corrugated which leads to a pronounced dependence of the sticking probability on the angle of incidence.The scattered O_2 molecules,however,experience a rather flat surface due to the fact that they are predominantly scattered at the repulsive tail of the potential.