Event Type:
MSE Grad Presentation
Date:
Talk Title:
Cobalt and Iron Core-Hole Spectroscopy: Experiment and Theory across Molecular and Periodic Systems
Location:
Molecular Science and Engineering Room 1222

Committee
            Prof. Faisal Alamgir – School of Materials Science and Engineering (advisor)
            Prof. Guoxiang (Emma) Hu – School of Materials Science and Engineering
            Prof. Henry La Pierre – School of Chemistry and Biochemistry

Abstract

The electronic state of a cobalt or iron center — its oxidation state, spin state, coordination geometry and the covalency of its bonds — governs the function of battery cathodes, catalysts and metalloenzymes, and must be read element-specifically in the bulk. Core-hole spectroscopies read it: K-edge X-ray absorption (XAS) through the pre-edge and edge, Kα and Kβ X-ray emission (XES) through the exchange-split mainlines and the ligand-derived valence-to-core (VtC) lines, and resonant inelastic X-ray scattering (RIXS) through two-dimensional planes that separate what the one-dimensional spectra superimpose. This thesis builds a laboratory XES reference library for cobalt and iron and tests two families of first-principles calculation against it and against synchrotron XAS and RIXS.

Virtually via MS Teams:  Meeting ID: 216 944 087 679 536 Passcode: nj7mK7id