Multidimensional energy barrier surface study for the dissociative adsorption of H-2 impinging on a Si(III)(1x1) surface: First-principles calculations

With a first-principles method the energy barrier surface of the dissociative adsorption for hydrogen molecules impinging on a Si(111)(1 x 1) surface was investigated. A large corrugated energy barrier surface was found and the corrugation of the surface is much larger than that of H₂ on a Cu(100) surface. The energy barrier strongly depends on the orientations of the molecule and the position of H₂ on the surface. The large corrugation of the energy barrier surface and the strong orientation effect are the main cause for the low sticking coefficient of the hydrogen molecule impinging on a Si(111) surface.