Modeling the photoelectron spectra of CeO2Bx‒ (x=2, 3) and CeB6‒ clusters
Harb, Hassan
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https://hdl.handle.net/2142/104484
Description
Title
Modeling the photoelectron spectra of CeO2Bx‒ (x=2, 3) and CeB6‒ clusters
Author(s)
Harb, Hassan
Contributor(s)
Hratchian, Hrant P.
Issue Date
2019-06-18
Keyword(s)
Clusters/complexes
Abstract
Density functional theory calculations were used to explore the structures of Cerium oxide and boride clusters \chem{CeO_2B_2^{-}}, \chem{CeO_2B_3^{-}}-, and \chem{CeB_6^{-}}. The results show intriguing structure and bonding trends, which are dependent on the ratio of boron centers to oxygens and the oxidation state of the cerium center. Natural ionization orbital analysis was also used to determine the nature electron detachment in photoelectron spectra of these species and to probe resulting electron rearrangement upon ionization. Such analysis allows us to differentiate between one-electron detachments and shake-up/shake-off transitions.
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