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Embedded cluster model for chemisorption using density functional calculations: Oxygen....
- Source :
-
Journal of Chemical Physics . 1/8/1998, Vol. 108 Issue 2, p743. 14p. 2 Diagrams, 3 Charts, 3 Graphs. - Publication Year :
- 1998
-
Abstract
- Investigates the use of density functional calculations combined with embedded cluster approach in the study of chemisorption on metal surfaces. Comparison between bare and embedded clusters; Role of molecular orbitals embedding potential; Details on the adsorption of oxygen on aluminum surface.
- Subjects :
- *CHEMISORPTION
*DENSITY functionals
*MOLECULAR orbitals
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 108
- Issue :
- 2
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 4132836
- Full Text :
- https://doi.org/10.1063/1.475434