Steckel, JA and Phung, T and Jordan, KD and Nachtigall, P
(2001)
Concerted Use of Slab and Cluster Models in an ab Initio Study of Hydrogen Desorption from the Si(100) Surface.
Journal of Physical Chemistry B, 105 (18).
4031 - 4038.
ISSN 1520-6106
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Abstract
Slab and cluster models are used to study H2 desorption from a single dimer of the Si(100)-2 × 1 surface. The cluster models are constructed using geometries obtained from slab-model optimizations. The largest cluster model considered, Si89H62, contains eight surface dimers and gives reaction and activation energies for desorption nearly identical with the slab-model values when the same electronic structure method is used. The barrier for H2 desorption, calculated using the Sisglfe cluster model and the Becke3LYP functional, is 64.3 kcal/mol. When this result is corrected for the effects of basis set expansion and vibrational zero-point energy correction, the barrier decreases to about 61.0 kcal/mol, which is only 4.0 kcal/mol greater than the observed desorption barrier. © 2001 American Chemical Society.
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