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Molecular Foundry

HIGHLIGHTSRevealing Lithium Metal’s Electronic Structure
January 26, 2022

Scientific Achievement

Left: Spectral evolution of a freshly cleaved lithium (Li) metal surface every 10 min. in UHV. Features from lithium oxide (Li2O) emerge after only 20 min. and dominate the degraded spectral line shape. Right: K-edge soft x-ray absorption spectra of lithium (Li) metal surfaces prepared in situ by cleaving (red) and evaporation (blue), showing a strong peak at 55.6 eV (TFY = total fluorescence yield; TEY = total electron yield).

Spectroscopy at the Advanced Light Source and theoretical calculations at the Molecular Foundry revealed the intrinsic spectroscopic signature of lithium metal and explained the origin of previous contradictory reports.

Significance and Impact

The findings provide a benchmark for further studies of lithium compounds towards the development of batteries with higher capacity and energy density.

Research Details

  • Lithium K-edge soft x-ray absorption spectroscopy performed on an in-situ-prepared sample in ultra-high vacuum revealed a strong peak at 55.6 eV not recorded in previous studies due to degradation.
  • A newly developed computational treatment replicated the peak after accounting for the many-body response of all valence electrons to the core excitation.
S. Roychoudhury, Z. Zhuo, R. Qiao, L. Wan, Y. Liang, F. Pan, Y.-D. Chuang, D. Prendergast, and W. Yang, “Controlled experiments and optimized theory of absorption spectra of Li metal and salts,” ACS Appl. Mater. Interfaces 13, 45488 (2021).

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