Abstract
The multiple-scattering cluster and DV-Xαmethods have been employed to analyse the chlorine 1s near edge x-rayabsorption fine structure (NEXAFS) of a Cl-passivated Ge(111) surface. Ourdetailed analysis demonstrates how the chlorine atoms form a perfectmonochloride structure with Cl bonding to the topmost Ge atom. Ourcalculation reveals the interaction in the chlorine layer is multipolarelectrostatic forces. Furthermore, the DV-Xαcluster calculation shows that the orbital contour of the sharp Cl–Geresonance exhibits a global symmetry, which confirms it to be σ∗-like.The above studies are found to enrich previous experimental NEXAFSinvestigations.
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