Theoretical studies of near edge X-rays absorption fine structure for Cl self-assembly growth on Ge (111) surface

The Multiple-Scattering Cluster (MSC) method has been utilized to calculate the chlorine 1s near edge X-ray absorption fine structure of the Cl self assembled on Ge (111). The physical origin of the resonances in NEXAFS has been revealed. We have shown that the most important resonance is attributed to the photoelectron scattered between the central chlorine and the top most germanium atom which is just below the emission center. Our studies confirm the atop Cl-Ge monochloride structure and show that the Cl-Ge bond length is equal to 0.215±0.005 nm, which are in good agreement with the previous extended X-ray absorption fine structure (EXAFS) results and ab initio calculation.