A direct pathway for sticking/desorption of H${}_2$ on Si(100)

Abstract

The energetics of H${}_2$ interacting with the Si(100) surface is studied by means of {\em ab initio} total energy calculations within the framework of density functional theory. We find a direct desorption pathway from the mono-hydride phase which is compatible with experimental activation energies and demonstrate the importance of substrate relaxation for this process. Both the transition state configuration and barrier height depend crucially on the degree of buckling of the Si dimers on the Si(100) surface. The adsorption barrier height on the clean surface is governed by the buckling via its influence on the surface electronic structure. We discuss the consequences of this coupling for adsorption experiments and the relation between adsorption and desorption.

18 pages + 8 figures

References in corpus (1)

• Theory of adsorption and desorption of H_2/Si(001)

Cited by in corpus (6)

• Ab initio Quantum and ab initio Molecular Dynamics of the Dissociative Adsorption of Hydrogen on Pd(100)
• Effect of the cluster size in modeling the H_2 desorption and dissociative adsorption on Si(001)
• Highly site-specific H2 adsorption on vicinal Si(001) surfaces
• Quantum Monte Carlo calculations of H${}_2$ dissociation on Si(001)
• First principles theory of inelastic currents in a scanning tunneling microscope
• Electric field dependent structural and vibrational properties of the Si(100)-H(2 \times 1) surface and its implications for STM induced hydrogen desorption