Journal article
Theoretical study of the valence-level photoemission spectrum of C6H6 adsorbed on Ni, Pd,and Pt metal surfaces
Physical Review B, Vol.55(7), pp.4787-4796
1997
Abstract
The valence hole spectral functions of the NiC6H6, PdC6H6, and PtC6H6 model molecules are calculated by the ab initio third-order algebraic-diagrammatic-construction [ADC(3)] Green-function method using an extended basis set. The calculation was performed assuming top-site adsorption. The theoretical predictions are compared with the experimental angle-resolved valence-level photoemission spectra of C6H6 adsorbed on Ni(110) Pd(110), Pd(111), and Pt(111) surfaces. The calculations provide an overall good agreement with experiment, and confirm the previous experimentally determined assignment of the spectra. A comparison with the results for the free C6H6 molecule shows that the many-body effects are considerably enhanced by the presence of the metal atom. There is a strong splitting of the lines and a concomitant intensity redistribution caused by the metal-ligand π-π* charge-transfer excitations. The ordering of the ionization levels of the adsorbate is the same as the one of the free molecule. For C6H6 on a Ni(110) surface the presence of the metal-ligand π-π* charge-transfer satellite of non-negligible spectral intensity accompanying the 1b2 ionization process is predicted about 10 eV below the Fermi level, which has not been observed so far. The influence of the bending of the H atoms out of the hexagonal ring plane on the photoemission spectrum is small.
Details
- Title
- Theoretical study of the valence-level photoemission spectrum of C6H6 adsorbed on Ni, Pd,and Pt metal surfaces
- Authors/Creators
- M. Ohno (Author/Creator)W. von Niessen (Author/Creator)
- Publication Details
- Physical Review B, Vol.55(7), pp.4787-4796
- Publisher
- American Physical Society
- Identifiers
- 991005544311207891
- Copyright
- © 1997 The American Physical Society
- Murdoch Affiliation
- School of Mathematical and Physical Sciences
- Language
- English
- Resource Type
- Journal article
Metrics
211 File views/ downloads
44 Record Views
InCites Highlights
These are selected metrics from InCites Benchmarking & Analytics tool, related to this output
- Collaboration types
- Domestic collaboration
- International collaboration
- Citation topics
- 2 Chemistry
- 2.41 Catalysts
- 2.41.25 Catalytic Oxidation
- Web Of Science research areas
- Materials Science, Multidisciplinary
- Physics, Applied
- Physics, Condensed Matter
- ESI research areas
- Physics