Photoelectron diffraction of C6 H8 Si (001): A model case for photoemission study of organic molecules adsorbed on silicon surfaces

The core-level photoemission of 1,4-cyclohexadiene molecules on the quasi-single-domain 2×1-Si (001) surface below the saturation condition was studied. Taking advantage of core-level-shift photoelectron diffraction of the C 1s core level, the details of the surface structure were found. The model was essentially constituted by an unbuckled (planar) molecule chemisorbed on the surface, inclined at an angle of about 18° with respect to the surface normal, keeping one double bond unsaturated. An accurate analysis of the line shape parameters of the strongly asymmetric C 1s core level was mandatory for the structural study. Conversely, the success of the structural determination represented a confirmation of the correct deconvolution procedure. Such a feedback loop was decisive in reducing the indeterminacy affecting the analysis of core-level photoemission in the case of complex molecules adsorbed on surfaces.