Abstract
The dissociative adsorption of 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.
- Received 19 April 2002
DOI:https://doi.org/10.1103/PhysRevLett.89.166102
©2002 American Physical Society