Simulations of X-ray photoelectron diffraction experiment from theoreticalcalculations

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