title: Quantum Monte Carlo calculations of H2 dissociation on Si(001).
abstract: The dissociative adsorption of H2 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 steps.
authors.affiliation: Instituut Lorentz, Universiteit Leiden, Niels Bohrweg 2, NL-2333 CA, The Netherlands.
authors.forename: Claudia
authors.initials: C
authors.lastname: Filippi
authors.forename: Sorcha B
authors.initials: SB
authors.lastname: Healy
authors.forename: P
authors.initials: P
authors.lastname: Kratzer
authors.forename: E
authors.initials: E
authors.lastname: Pehlke
authors.forename: M
authors.initials: M
authors.lastname: Scheffler