Lanthanide oxide and boride clusters have complex electronic structures that arise due to the partial occupation of the lanthanide-centered 4f subshells. Density functional theory calculations were performed on a class of lanthanide-based clusters in order to explore the electronic and molecular structures of these clusters. Our results show intriguing structure and bonding trends, which are dependent on the nature of the ligands in addition to the oxidation state of the lanthanide center. Natural ionization orbital analysis was also used to determine the nature of electron detachment in photoelectron spectra of these species and probe resulting electron rearrangement upon ionization. As this presentation will show, such analysis allows us to differentiate between one-electron detachments and shake-up/shake-off transitions.

Modeling the photodetachment processes of lanthanide oxide and boride clusters

2019 Fall National Meeting

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