Quantum Monte Carlo calculations of H$_2$ dissociation on Si(001)

Details Quantum Monte Carlo calculations of H$_2$ dissociation on Si(001) Quantum Monte Carlo calculations of H$_2$ dissociation on Si(001)

2002-05-06

arxiv.org/abs/cond-mat/0205095v1

Physics

Condensed Matter

Materials Science

4 pages, 1 figure

Scientific paper

10.1103/PhysRevLett.89.166102

We present quantum Monte Carlo calculations for various reaction pathways of H$_2$ with Si(001), using large model clusters of the surface. We obtain reaction energies and energy barriers noticeably higher than those from approximate exchange-correlation functionals. In improvement over previous studies, our adsorption barriers closely agree with experimental data. For desorption, the calculations give barriers for conventional pathways in excess of the presently accepted experimental value, and pinpoint the role of coverage effects and desorption from steps.

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