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Title:MODELING THE PHOTOELECTRON SPECTRA OF CeO2Bx− (x=2, 3) AND CeB6− CLUSTERS
Author(s):Harb, Hassan
Contributor(s):Hratchian, Hrant P
Subject(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.
Issue Date:2019-06-18
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/104484
DOI:10.15278/isms.2019.TC08
Rights Information:Copyright 2019 Hassan Harb
Date Available in IDEALS:2019-07-15
2020-01-25


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