Highly site-specific H2 adsorption on vicinal Si(001) surfaces

Abstract

Experimental and theoretical results for the dissociative adsorption of H_2 on vicinal Si(001) surfaces are presented. Using optical second-harmonic generation, sticking probabilities at the step sites are found to exceed those on the terraces by up to six orders of magnitude. Density functional theory calculations indicate the presence of direct adsorption pathways for monohydride formation but with a dramatically lowered barrier for step adsorption due to an efficient rehybridization of dangling orbitals.

arXiv comment5 pages, 4 figures, submitted to Phys. Rev. Lett. (1998). Other related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.html

References in corpus (4)

• Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics
• Theory of adsorption and desorption of H_2/Si(001)
• A direct pathway for sticking/desorption of H${}_2$ on Si(100)
• Ab initio molecular dynamics study of the desorption of D_2 from Si(100)

Cited by in corpus (4)

• Quantum Monte Carlo calculations of H${}_2$ dissociation on Si(001)
• Density-functional study of hydrogen chemisorption on vicinal Si(001) surfaces
• Ab initio approach for thermodynamic surface phases with full consideration of anharmonic effects -- the example of hydrogen at Si(100)
• Antiferromagnetic ordering of dangling-bond electrons at the stepped Si(001) surface