Simulations of X-ray photoelectron diffraction experiment from theoretical calculations

In this paper, we demonstrate the simulation of XPD experiments through theoretical calculations. We present examples, e.g. oxygen-induced Cu(210) surface and oxygenated diamond surface, to illustrate how to obtain the optimized XPD experimental parameters by MSCD simulations for distinguishing two different models. Our results suggest that for the adsorbate-induced reconstructions on metal or semiconductor surfaces, XPD from adsorbate is more sensitive to the detailed surface structure than XPD from bulk elements. Whether to choose energy-scanned or angle-scanned mode will depend on the systems under investigation. One should check any limitations in the instruments used, and then perform the theoretical simulations for typical available parameters in order to select the best mode, emitters, and optimized parameters