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

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

1995-03-27

arxiv.org/abs/mtrl-th/9503008v3

Physics

Condensed Matter

Materials Science

18 pages + 8 figures

Scientific paper

10.1103/PhysRevB.51.13432

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.

Affiliated with

Also associated with

No associations

Rating

A direct pathway for sticking/desorption of H$_2$ on Si(100) does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with A direct pathway for sticking/desorption of H$_2$ on Si(100), we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and A direct pathway for sticking/desorption of H$_2$ on Si(100) will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-202835