2023年6月2日 · In this work, we develop a database of sulfur K-edge XAS spectra of crystalline and amorphous lithium thiophosphate materials based on the atomic structures reported in …

2023年6月2日 · The XAS database is based on simulations using the excited electron and core-hole pseudopotential approach implemented in the Vienna Ab initio Simulation Package. Our …

When applied to study single crystal samples, XAS can offer special advantages and again provide information complementary to protein crystallography. XAS edge studies provide the …

2012年8月24日 · Overall, we report that sulfur K-edge XAS experiments and TDDFT calculations reveal unique electronic properties of the S 2 P(o-CF 3 C 6 H 4) 2 – anion in 5. These results …

2023年1月31日 · In this work, we develop a database of sulfur K-edge XAS spectra of crystalline and amorphous lithium thiophosphate materials based on the atomic structures reported in …

SF6 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six sulfur hexafluoride molecules.

X-ray absorption spectroscopy (XAS) is a premier technique for materials characterization, providing key information about the local chemical environment of the absorber atom. In this …

SF6 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of three sulfur hexafluoride molecules. S6+ is bonded in an octahedral geometry to …

2023年1月31日 · X-ray absorption spectroscopy (XAS) is a premier technique for materials characterization, providing key information about the local chemical environment of the …

1998年5月5日 · Sulfur K-edge XAS has been shown to exhibit a strong correlation between oxidation state and inflection point energy (IPE) and to have a rich x-ray absorption near-edge …