Electron correlations in the chemisorption theory: Self-consistent calculations of the adatom charge
| Autor: | G.M. Gavrilenko, V. K. Fedyanin, R. Taranko, E. Taranko |
|---|---|
| Rok vydání: | 1990 |
| Předmět: |
Electronic correlation
Coupling strength Chemistry Surfaces and Interfaces Electron Self consistent Condensed Matter Physics Molecular physics Surfaces Coatings and Films Metal Condensed Matter::Materials Science symbols.namesake Transition metal Chemisorption visual_art Materials Chemistry visual_art.visual_art_medium symbols Physical chemistry Hamiltonian (quantum mechanics) |
| Zdroj: | Surface Science. 230:329-334 |
| ISSN: | 0039-6028 |
| DOI: | 10.1016/0039-6028(90)90042-7 |
| Popis: | The single hydrogen-like adatom chemisorption on transition metal surfaces is studied by using the generalized model Hamiltonian. This Hamiltonian includes the possibility of influence of the adatom orbital occupancy on the charge transfer between the adatom and the substrate metal. The correlation effects were included up to second order in V (the single particle coupling strength). The numerical calculations of the charge transfer between an adatom and a substrate metal, as well as the comparison with results obtained for the standard Newns-Anderson model indicate that this generalized Hamiltonian can be more efficient in describing the chemisorption process. |
| Databáze: | OpenAIRE |
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