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Theoretical study of the valence level photoemission spectrum of C6 adsorbed on Ni, Pd and Pt metal surfaces

Ohno, M. and von Niessen, W. (1997) Theoretical study of the valence level photoemission spectrum of C6 adsorbed on Ni, Pd and Pt metal surfaces. Surface Science, 388 (1-3). pp. 276-298.

Link to Published Version: http://dx.doi.org/10.1016/S0039-6028(97)00443-3
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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.

Publication Type: Journal Article
Murdoch Affiliation: School of Mathematical and Physical Sciences
Centre for Atomic, Molecular and Surface Physics
Publisher: Elsevier BV
Copyright: © 1997 Elsevier Science B.V.
URI: http://researchrepository.murdoch.edu.au/id/eprint/36221
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