Physics – Condensed Matter
Scientific paper
1998-07-24
Physics
Condensed Matter
13 pages, 8 figures, submitted to Phys. Rev. B. Other related publications can be found at http://www.rz-berlin.mpg.de/th/pape
Scientific paper
10.1103/PhysRevB.59.2790
Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces. We employ density-functional theory, together with a pseudopotential for Si, and apply the generalized gradient approximation by Perdew and Wang to the exchange-correlation functional. We find the double-atomic-height rebonded D_B step, which is known to be stable on the clean surface, to remain stable on partially hydrogen-covered surfaces. The H atoms preferentially bind to the Si atoms at the rebonded step edge, with a chemisorption energy difference with respect to the terrace sites of >sim 0.1 eV. A surface with rebonded single atomic height S_A and S_B steps gives very similar results. The interaction between H-Si-Si-H mono-hydride units is shown to be unimportant for the calculation of the step-edge hydrogen-occupation. Our results confirm the interpretation and results of the recent H_2 adsorption experiments on vicinal Si surfaces by Raschke and Hoefer described in the preceding paper.
Kratzer Peter
Pehlke Eckhard
No associations
LandOfFree
Density-functional study of hydrogen chemisorption on vicinal Si(001) surfaces 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 Density-functional study of hydrogen chemisorption on vicinal Si(001) surfaces, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Density-functional study of hydrogen chemisorption on vicinal Si(001) surfaces will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-243345