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Concerted Use of Slab and Cluster Models in an ab Initio Study of Hydrogen Desorption from the Si(100) Surface

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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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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Item Type: Article
Status: Published
CreatorsEmailPitt UsernameORCID
Steckel, JA
Phung, T
Jordan, KDjordan@pitt.eduJORDAN
Nachtigall, P
Centers: Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date: 10 May 2001
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry B
Volume: 105
Number: 18
Page Range: 4031 - 4038
DOI or Unique Handle: 10.1021/jp0035176
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1520-6106
Date Deposited: 12 Nov 2012 15:12
Last Modified: 22 Jun 2021 12:55


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