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Theoretical study of the valence-level photoemission spectrum of C6H6 adsorbed on Ni, Pd,and Pt metal surfaces

Ohno, M. and von Niessen, W. (1997) Theoretical study of the valence-level photoemission spectrum of C6H6 adsorbed on Ni, Pd,and Pt metal surfaces. Physical Review B, 55 (7). pp. 4787-4796.

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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.

Item Type: Journal Article
Murdoch Affiliation(s): School of Mathematical and Physical Sciences
Publisher: American Physical Society
Copyright: © 1997 The American Physical Society
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