Theoretical studies of H2 desorption from Si(100)–2×1H
- 1 May 1993
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 98 (9) , 7466-7470
- https://doi.org/10.1063/1.464685
Abstract
Theoretical studies of H2 desorption from a cluster model of the Si(100)–2×1H surface show that the desorption pathway is symmetrical and has a desorption energy barrier of 3.75 eV and a corresponding adsorption energy barrier of 1.15 eV. The proper treatment of electron correlation lowers the desorption energy barrier considerably. The present results suggest that the desorption of two hydrogen atoms from different Si atoms of a surface dimer is not the desorption pathway observed experimentally at activation energies in the range 2.0–2.9 eV.Keywords
This publication has 17 references indexed in Scilit:
- Ab initio studies of Si(100) surface reconstructionSurface Science, 1992
- Adsorption of hydrogen atoms on the Si(100)-2×1 surface: implications for the H2 desorption mechanismChemical Physics Letters, 1991
- Evidence of pairing and its role in the recombinative desorption of hydrogen from the Si(100)-2×1 surfacePhysical Review Letters, 1991
- Comparison of H2 Desorption Kinetics from Si(111)7×7 and Si(100)2×lMRS Proceedings, 1990
- New Mechanism for Hydrogen Desorption from Covalent Surfaces: The Monohydride Phase on Si(100)Physical Review Letters, 1989
- Hydrogen desorption kinetics from monohydride and dihydride species on silicon surfacesPhysical Review B, 1988
- Potential primary pyrolysis processes for disilaneJournal of the American Chemical Society, 1986
- Adsorption of atomic hydrogen on clean cleaved silicon (111)Surface Science, 1983
- Chemisorption theory for metallic surfaces: Convergence of surface localized orbitals for Ti(0001) clustersPhysical Review B, 1981
- Chemisorption theory for metallic surfaces: Electron localization and the description of surface interactionsPhysical Review B, 1980