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Full Paper
First principles study of gallium cleaning for hydrogen-contaminated α-Al2O3(0001) surfaces
Article first published online: 5 FEB 2013
DOI: 10.1002/jcc.23236
Copyright © 2013 Wiley Periodicals, Inc.
Additional Information
How to Cite
Yang, R. and Rendell, A. P. (2013), First principles study of gallium cleaning for hydrogen-contaminated α-Al2O3(0001) surfaces. J. Comput. Chem., 34: 1101–1111. doi: 10.1002/jcc.23236
Publication History
- Issue published online: 9 APR 2013
- Article first published online: 5 FEB 2013
- Manuscript Accepted: 5 JAN 2013
- Manuscript Revised: 22 DEC 2012
- Manuscript Received: 4 SEP 2012
Funded by
- Australian Research Council. Grant Number: LP0774896
- Gaussian Inc. and Sun Microsystems
- Abstract
- Article
- References
- Cited By
Keywords:
- gallium cleaning;
- surface adsorption and desorption;
- density of state analysis;
- density functional theory
Abstract
The use of gallium for cleaning hydrogen-contaminated Al2O3 surfaces is explored by performing first principles density functional calculations of gallium adsorption on a hydrogen-contaminated Al-terminated α-Al2O3(0001) surface. Both physisorbed and chemisorbed H-contaminated α-Al2O3(0001) surfaces with one monolayer (ML) gallium coverage are investigated. The thermodynamics of gallium cleaning are considered for a variety of different asymptotic products, and are found to be favorable in all cases. Physisorbed H atoms have very weak interactions with the Al2O3 surface and can be removed easily by the Ga ML. Chemisorbed H atoms form stronger interactions with the surface Al atoms. Bonding energy analysis and departure simulations indicate, however, that chemisorbed H atoms can be effectively removed by the Ga ML. © 2013 Wiley Periodicals, Inc.