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Concerted Use of Slab and Cluster Models in an ab Initio Study of Hydrogen Desorption from the Si(100) Surface†
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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 Si89H62 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.
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This article has been cited by 9 ACS Journal articles (5 most recent appear below).
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History
- Published In Issue May 10, 2001
- Received September 27, 2000
Revised December 29, 2000
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