Abstract
The valence hole spectral functions of C 6, NiC 6, PdC 6 and PtC 6 are calculated by the ab initio third-order algebraic-diagrammatic-construction (ADC(3)) Green function method using an extended basis set. The calculations for XC 6, (X = Ni, Pd, Pt) were performed, assuming the top site adsorption of the two ring forms of C 6. These are the benzene structure ( 1A 1g) possessing D 6h symmetry and a distorted cyclic form ( 1A' t) of D 3h 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 C 6 molecule is discussed.
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