High-resolution XANES S L3,2 edge spectra collected from a series of iron-bearing spharlerite (Zn,Fe) S minerals
| Autor: | Lucia Zuin, Sarah L. Harmer, Allen Pratt, Y Mui Yiu |
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| Přispěvatelé: | Pratt, Allen, Zuin, Lucia, Yiu, Y Mui, Harmer-Bassell, Sarah Louise |
| Jazyk: | angličtina |
| Rok vydání: | 2007 |
| Předmět: |
ab initio calculated spectra
Ab initio Analytical chemistry chemistry.chemical_element Solid State Chemistry engineering.material Catalysis Spectral line zincblende Structural Chemistry and Spectroscopy characteristic iron content Chemistry Organic Chemistry General Chemistry Sulfur XANES sphalerite Crystallography Sphalerite Absorption edge Atomic electron transition density of states Density of states engineering pre-edge peak S L-edge structure |
| Popis: | High-resolution S L3,2-edge XANES spectra have been collected from a series of high-quality sphalerite samples. Each of the sphalerite samples examined has a characteristic iron concentration, and the range is from 3,2-edges are investigated by comparing ab initio calculated spectra with experimentally measured S L3,2-edge spectra collected from synthetic ZnS sphalerite. The theoretical and experimental data provide evidence that S 2p electron transitions to empty S 3s and S 3d states can occur across an energy range above the absorption edge. A chemical shift, associated with iron to sulphur bonds, is identified, and for the first time, a pre-edge feature associated with S–Fe bonding in sphalerite is observed.Key words: XANES, zincblende, sphalerite, characteristic iron content, S L-edge structure, ab initio calculated spectra, density of states, pre-edge peak. |
| Databáze: | OpenAIRE |
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