Calculation of the Near Edge X-Ray Absorption Structure of Adsorbates by the Scattered Wave Xα Method
作者： J. A. Horsley
DOI: 10.1007/978-3-642-46522-2_12
关键词: K-edge 、 Absorption (electromagnetic radiation) 、 Edge (geometry) 、 Materials science 、 X-ray 、 Atomic physics 、 Computation 、 Absorption spectroscopy 、 Oscillator strength 、 Chemical bond
摘要: Near edge x-ray absorption spectroscopy is now being used to obtain information on the geometry and chemical bonding of adsorbed species [1,2]. In cases where adsorbate not known with certainty it useful be able compare experimental near spectrum a calculated for model systems representing various possible configurations species. I describe in this paper general technique computation structure adsorbates within framework Scattered Wave Xα method illustrate application by calculation at carbon K ethylene ethylidyne (CCH3) Pt(111).
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