Experimental and theoretical correlations between vanadium K-edge X-ray absorption and Kβ emission spectra.

ABSTRACT: A series of vanadium compounds was studied by K-edge X-ray absorption (XAS) and K[Formula: see text] X-ray emission spectroscopies (XES). Qualitative trends within the datasets, as well as comparisons between the XAS and XES data, illustrate the information content of both methods. The complementary nature of the chemical insight highlights the success of this dual-technique approach in characterizing both the structural and electronic properties of vanadium sites. In particular, and in contrast to XAS or extended X-ray absorption fine structure (EXAFS), we demonstrate that valence-to-core XES is capable of differentiating between ligating atoms with the same identity but different bonding character. Finally, density functional theory (DFT) and time-dependent DFT calculations enable a more

SUBMITTER: Rees JA 

PROVIDER: S-EPMC4989026 | biostudies-literature | 2016 Sep

REPOSITORIES: biostudies-literature