Quantum Monte Carlo Calculations ofDissociation on Si(001)
- 30 September 2002
- journal article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 89 (16), 166102
- https://doi.org/10.1103/physrevlett.89.166102
Abstract
The dissociative adsorption of H-2 on the Si(001) surface is theoretically investigated for several reaction pathways using quantum Monte Carlo methods. Our reaction energies and barriers are at large variance with those obtained with commonly used approximate exchange-correlation density functionals. Our results for adsorption support recent experimental findings, while, for desorption, the calculations give barriers in excess of the presently accepted experimental value, pinpointing the role of coverage effects and desorption from stepsKeywords
All Related Versions
This publication has 32 references indexed in Scilit:
- Real-Space Study of the Pathway for Dissociative Adsorption ofon Si(001)Physical Review Letters, 2002
- Structure Sensitive Reaction Channels of Molecular Hydrogen on Silicon SurfacesPhysical Review Letters, 2001
- Interaction ofwith: Solution of the Barrier PuzzlePhysical Review Letters, 2000
- Effect of beam energy and surface temperature on the dissociative adsorption of H2 on Si(001)The Journal of Chemical Physics, 1999
- Dissociative Adsorption ofon Si(100) Induced by Atomic HPhysical Review Letters, 1999
- Highly Site-SpecificAdsorption on VicinalSurfacesPhysical Review Letters, 1998
- Ab InitioMolecular Dynamics Study of the Desorption offrom Si(100)Physical Review Letters, 1997
- Direct pathway for sticking/desorption ofon Si(100)Physical Review B, 1995
- Theory of Adsorption and Desorption of/Si(001)Physical Review Letters, 1995
- Hydrogen adsorption on and desorption from Si: Considerations on the applicability of detailed balance.Physical Review Letters, 1994