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Fantastic Lanthanides and Methods to Model their Photodetachment

  • Author(s): Harb, Hassan
  • Advisor(s): Hratchian, Hrant P
  • et al.
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Modeling the photoelectron spectra of lanthanide-based clusters provides unprecedent insight on the complex electronic structures of these clusters. To provide a compact orbital representation of the ionization process, the natural ionization orbitals (NIO) model, developed by our group, allows the differentiation between pure one-electron detachments and detachments that involve shake-up/shake-off transitions. From that, we also established a direct relationship between $\Delta$-SCF Dyson orbitals and NIOs. We formulated pole strength calculations from the NIO model. These pole strengths are directly related to experimental cross-sections observed in photoelectron spectroscopy. Results from photoelectron spectroscopy allows us to further investigate the structure, bonding, and reactivity of these clusters, these include non-trivial bonding motifs, insights into the reactivity of these clusters, and probing photoelectron – neutral interactions. Studying lanthanide-based clusters provide useful insight to the electronic structure of bulk materials with unique magnetic, electronic, and optical properties.

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This item is under embargo until June 23, 2023.