Quantum Monte Carlo calculations of H-2 dissociation on Si(001)

Filippi, Claudia; Healy, Sorcha B.; Kratzer, Peter; Pehlke, E; Scheffler, Matthias

Quantum Monte Carlo calculations of H-2 dissociation on Si(001)

Files

3667.pdf(91.18 KB)

Published Version

Date

2002

Authors

Filippi, Claudia

Healy, Sorcha B.

Kratzer, Peter

Pehlke, E

Scheffler, Matthias

Publisher

American Physical Society

Published Version

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 steps.

Keywords

Silicon surfaces , Wave functions , ab-initio , Desorption , Adsorption , Hydrogen , Molecules|Si(100) , Energy|Si

Citation

Filippi, C., Healy, S. B., Kratzer, P., Pehlke, E. and Scheffler, M. (2002) 'Quantum Monte Carlo calculations of H-2 dissociation on Si(001)', Physical Review Letters, 89(16), 166102 (4pp). doi: 10.1103/PhysRevLett.89.166102