Photoionization of open-shell halogen atoms endohedrally confined in C60

Dakota Shields, Ruma De, Mohamed Madjet, Steven T. Manson, Himadri Chakraborty

Research output: Contribution to journalConference article

1 Citation (Scopus)

Abstract

Synopsis Dipole 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.

Original languageEnglish
Article number042004
JournalJournal of Physics: Conference Series
Volume875
Issue number5
DOIs
Publication statusPublished - 18 Aug 2017

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halogens
photoionization
orbitals
atoms
dipoles
density functional theory
valence
ionization

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Photoionization of open-shell halogen atoms endohedrally confined in C60 . / Shields, Dakota; De, Ruma; Madjet, Mohamed; Manson, Steven T.; Chakraborty, Himadri.

In: Journal of Physics: Conference Series, Vol. 875, No. 5, 042004, 18.08.2017.

Research output: Contribution to journalConference article

Shields, Dakota ; De, Ruma ; Madjet, Mohamed ; Manson, Steven T. ; Chakraborty, Himadri. / Photoionization of open-shell halogen atoms endohedrally confined in C60 In: Journal of Physics: Conference Series. 2017 ; Vol. 875, No. 5.
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