relation: http://d-scholarship-dev.library.pitt.edu/16219/
title: Concerted Use of Slab and Cluster Models in an ab Initio Study of Hydrogen Desorption from the Si(100) Surface
creator: Steckel, JA
creator: Phung, T
creator: Jordan, KD
creator: Nachtigall, P
description: 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.
date: 2001-05-10
type: Article
type: PeerReviewed
format: text/plain
language: en
rights: attached
identifier: http://d-scholarship-dev.library.pitt.edu/16219/1/licence.txt
identifier:   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     
relation: 10.1021/jp0035176