1998/07/24 by E. Pehlke, Peter Kratzer, P. Kratzer
Engineering · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Boron and Carbon Nanomaterials Research #Semiconductor materials and devices #cond-mat
paper · pdf · doi:10.1103/physrevb.59.2790
13 pages, 8 figures, submitted to Phys. Rev. B. Other related publications can be found at http://www.rz-berlin.mpg.de/th/paper.html
arxiv created 1998/07/24 · openalex publication_date 1999/01/15 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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 DB 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 >0.1eV. A surface with rebonded single atomic height SA and SB steps gives very similar results. The interaction between H-Si-Si-H monohydride 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 H2 adsorption experiments on vicinal Si surfaces by Raschke and H"ofer described in the preceding paper.