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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
- Date of Ingest
- 2019-07-15T22:17:01Z
- 2020-01-25T19:30:12Z
- 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.
- Publisher
- International Symposium on Molecular Spectroscopy
- Type of Resource
- text
- Genre of Resource
- Conference Paper / Presentation
- Language
- eng
- Permalink
- http://hdl.handle.net/2142/104484
- DOI
- https://doi.org/10.15278/isms.2019.TC08
- Copyright and License Information
- Copyright 2019 Hassan Harb
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