Journal article
Theoretical study of the valence level photoemission spectrum of C6 adsorbed on Ni, Pd and Pt metal surfaces
Surface Science, Vol.388(1-3), pp.276-298
1997
Abstract
The valence hole spectral functions of C6, NiC6, PdC6 and PtC6 are calculated by the ab initio third-order algebraic-diagrammatic-construction (ADC(3)) Green function method using an extended basis set. The calculations for XC6, (X = Ni, Pd, Pt) were performed, assuming the top site adsorption of the two ring forms of C6. These are the benzene structure (1A1g) possessing D6h symmetry and a distorted cyclic form (1A't) of D3h symmetry. The changes in spectral features (spectral intensity and energy level separations) from the free molecule to the adsorbate are predicted. The possibility of using the adsorbate data to determine the geometric structure of the adsorbed C6 molecule is discussed.
Details
- Title
- Theoretical study of the valence level photoemission spectrum of C6 adsorbed on Ni, Pd and Pt metal surfaces
- Authors/Creators
- M. Ohno (Author/Creator)W. von Niessen (Author/Creator)
- Publication Details
- Surface Science, Vol.388(1-3), pp.276-298
- Publisher
- Elsevier BV
- Identifiers
- 991005544394707891
- Copyright
- © 1997 Elsevier Science B.V.
- Murdoch Affiliation
- School of Mathematical and Physical Sciences; Centre for Atomic, Molecular and Surface Physics
- 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
- Chemistry, Physical
- Physics, Condensed Matter
- ESI research areas
- Physics