Link to the University of Pittsburgh Homepage
Link to the University Library System Homepage Link to the Contact Us Form

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

[img] Plain Text (licence)
Available under License : See the attached license file.

Download (1kB)

Abstract

Slab and cluster models are used to study H2desorption 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 H2desorption, 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.


Share

Citation/Export:
Social Networking:
Share |

Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Steckel, JA
Phung, T
Jordan, KDjordan@pitt.eduJORDAN
Nachtigall, P
Centers: Other Centers, Institutes, 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
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1520-6106
Date Deposited: 12 Nov 2012 15:12
Last Modified: 02 Feb 2019 15:56
URI: http://d-scholarship.pitt.edu/id/eprint/16219

Metrics

Monthly Views for the past 3 years

Plum Analytics


Actions (login required)

View Item View Item