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

Abstract

While the small sticking coefficient for molecular hydrogen on the Si(001) surface apparently requires a large energy barrier of adsorption, no such barrier is observed in desorption experiments. We have calculated the potential-energy surface of an H_2 molecule in front of a Si(001) surface. If we relax the Si substrate, we find an optimum desorption path with a low (\lesssim 0.3 eV) adsorption energy barrier. While molecules impinging on the surface will mostly be reflected at the larger barrier of some frozen-substrate, molecules adsorbed on the surface can desorb along the low-barrier path.

RevTex file, 11 pages, to appear in Phys. Rev. Lett., Vol. 74 (1995). Figures are not included; to receive a copy of the figures please send your address and FAX number to [email protected]

References in corpus (1)

• High-dimensional quantum dynamics of adsorption and desorption of H${}_2$ at Cu(111)

Cited by in corpus (12)

• Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
• Pseudopotential study of binding properties of solids within generalized gradient approximations: The role of core-valence exchange-correlation
• 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)
• 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)
• Dynamical Quantum Processes of Molecular Beams at Surfaces: Dissociative Adsorption of Hydrogen on Metal Surfaces
• Density-functional study of hydrogen chemisorption on vicinal Si(001) surfaces
• Reaction energetics of Hydrogen on the Si(100) surface: A periodic many-electron theory study
• Extent of hydrogen coverage of Si(001) under chemical vapor deposition conditions from ab initio approaches
• Ab initio approach for thermodynamic surface phases with full consideration of anharmonic effects -- the example of hydrogen at Si(100)