Theory of adsorption and desorption of H2/Si(001)
E. Pehlke, M. Scheffler
Abstract
While the small sticking coefficient for molecular hydrogen on the Si(001) surface apparently requires a large energy barrier of adsorption, no such barrier is observed in desorption experiments. We have calculated the potential-energy surface of an H2 molecule in front of a Si(001) surface. If we relax the Si substrate, we find an optimum desorption path with a low ( 0.3 eV) adsorption energy barrier. While molecules impinging on the surface will mostly be reflected at the larger barrier of some frozen-substrate, molecules adsorbed on the surface can desorb along the low-barrier path.
Create a lesson
Related papers
Theory of Alkali Induced Reconstruction of the Cu(100) Surface
S. Quassowski, K. Hermann
A Model for the Thermal Expansion of Ag(111) and other Metal Surfaces
Shobhana Narasimhan, Matthias Scheffler
Ab initio molecular dynamics study of the desorption of D2 from Si(100)
Axel Gross, Michel Bockstedte, Matthias Scheffler
Diffusivity of Ga and Al adatoms on GaAs(001)
A. Kley, M. Scheffler
Steering and isotope effects in the dissociative adsorption of H2/Pd(100)
Axel Gross, Matthias Scheffler
Strained tetragonal states and Bain paths in metals
P. Alippi, P. M. Marcus, M. Scheffler