Photoionization of open-shell halogen atoms endohedrally confined in C60
journal contribution
submitted on 2024-09-22, 09:27 and posted on 2024-09-22, 15:56 authored by Dakota Shields, Ruma De, Mohamed Madjet, Steven T. Manson, Himadri ChakrabortyDipole photoionization of atomically open-shell halogen-endofullerenes Cl,Br,I@C60 are calculated using time-dependent local density functional theory and a spherical potential model. Hybridization of the valence np orbital of the atom with a C60 p orbital is found to strongly modify the ionization parameters.
Other Information
Published in: Journal of Physics: Conference Series
License: http://creativecommons.org/licenses/by/3.0/
See article on publisher's website: https://dx.doi.org/10.1088/1742-6596/875/5/042004
History
Language
- English
Publisher
IOP PublishingPublication Year
- 2017
License statement
This Item is licensed under the Creative Commons Attribution 3.0 Unported License.Institution affiliated with
- Hamad Bin Khalifa University
- Qatar Environment and Energy Research Institute - HBKU
