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

Files in this item

Icon
Name: 3667.pdf
Size: 91.17Kb
Format: PDF
Description: Published Version
View/Open

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

Filippi, Claudia; Healy, Sorcha B.; Kratzer, Peter; Pehlke, E; Scheffler, Matthias
Date: 2002
Copyright: © 2002, American Physical Society
Related: https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.89.166102
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
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.

Show full item record

This item appears in the following Collection(s)

This website uses cookies. By using this website, you consent to the use of cookies in accordance with the UCC Privacy and Cookies Statement. For more information about cookies and how you can disable them, visit our Privacy and Cookies statement