Molecular Orientation and Surface Site Dependence of the Dissociative Adsorption of O$_{2}$/Al(111)

摘要

We reproduced the initial sticking probability of O$_{2}$/Al(111) by use ofspin-polarized density functional theory and quantum dynamics calculations. Wefound a large activation barrier when the molecule is dissociatively adsorbedthrough $abstraction$ on the top site unlike on the hollow and bridge sites.This barrier is sensitive to the molecular orientation and surface site. Thevibrational motion of the molecule facilitates the abstraction due to the $latebarrier$. Finally, we suggest a possibility on how widely separated oxygenatoms adsorbed on the surface could be realized.