Multiple-scattering and DV-Xα analyses of a Cl-passivated Ge(111) surface

S. Cao, J. C. Tang, S. L. Shen

Research output: Contribution to journalArticlepeer-review

9 Scopus citations


The multiple-scattering cluster and DV-Xα methods have been employed to analyse the chlorine 1s near edge x-ray absorption fine structure (NEXAFS) of a Cl-passivated Ge(111) surface. Our detailed analysis demonstrates how the chlorine atoms form a perfect monochloride structure with Cl bonding to the topmost Ge atom. Our calculation reveals the interaction in the chlorine layer is multipolar electrostatic forces. Furthermore, the DV-Xα cluster calculation shows that the orbital contour of the sharp Cl-Ge resonance exhibits a global symmetry, which confirms it to be σ*-like. The above studies are found to enrich previous experimental NEXAFS investigations.

Original languageEnglish
Pages (from-to)5261-5268
Number of pages8
JournalJournal of Physics Condensed Matter
Issue number30
StatePublished - Aug 6 2003


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