An absolutely critical and key enabling component for soft X-ray synchrotron radiation investigations is the contribution of theory when combined with and or leading experiments, has served to provide much more detailed understandings of electronic structure in heavy element materials. Soft X-ray experimental studies of heavy element materials have centered on the use of the scanning transmission X-ray microscope (STXM) at the Molecular Environmental Sciences (MES) Beamline 11.0.2 for near-edge X-ray absorption spectroscopy (XAS), and on X-ray emission spectroscopy (XES) at several beamlines, focusing primarily on light atom constituents (C, N, O, F) for ligand K-edge XAS, and on metal-ion centers plus light-atom signals for XES. Recent results for heavy element oxide systems benefit from the combined use of XAS and XES techniques to garner information about the unoccupied and occupied partial density of states, respectively. The collaborative soft X-ray investigations have begun to yield valuable knowledge from which to understand the overall reactivity of heavy element materials, thereby providing improved starting points for the enhanced design of special-purpose heavy element materials. Furthermore, the effective combination of theory and soft X-ray experiments has significantly lessened the barrier to new, future investigations of heavy element chemistry in the soft X-ray regime.

Theory enables soft x-ray synchrotron radiation spectroscopy of heavy element materials

253rd National Meeting (2017)

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