Journal article
Theoretical study of the valence-level photoemission spectrum of C2H4 adsorbed on a Ni metal surface
Physical Review B, Vol.55(8), pp.5466-5477
1997
Abstract
In order to investigate the valence-level photoemission spectrum of C2 H4 adsorbed on a Ni metal surface, we calculated the valence-hole spectral functions of NiC2 H4 (π bonding) using the ab initio third-order algebraic-diagrammatic-construction (ADC(3)) Green-function method using an extended basis set. We obtained an overall good agreement with experiment. The changes in the spectral features such as the changes in the separations of the ionization energies from the gas phase to the chemisorbed phase are due to the metal ligand bonding exerted via the charge-transfer excitations and do not arise from the distortion of the molecule, which occurs upon chemisorption.
Details
- Title
- Theoretical study of the valence-level photoemission spectrum of C2H4 adsorbed on a Ni metal surface
- Authors/Creators
- M. Ohno (Author/Creator)W. von Niessen (Author/Creator)
- Publication Details
- Physical Review B, Vol.55(8), pp.5466-5477
- Publisher
- American Physical Society
- Identifiers
- 991005544652207891
- Copyright
- © 1997 The American Physical Society
- Murdoch Affiliation
- School of Mathematical and Physical Sciences
- Language
- English
- Resource Type
- Journal article
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- 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