Photoionization of atom-fullerene hybrid levels in F@C60 versus F-@C60+.
Abstract
A density functional study to model the ground state structure and to calculate the photoionization properties of the F@C60 endohedral molecule is performed. The method goes beyond the local density approximation by employing the Leeuwen-Baerends (LB) exchange-correlation functional and the interaction of the molecule with the radiation field is described in a linear response framework. The study primarily focusses on the photodynamics of atom-fullerene hybrid levels of pangular momentum character. It is found that this hybridization is weak for F@C60 as well as for F-@C60+ formed after an electron transfers to F from most any of the C60 levels. However, when this electron originates from the C60 hybridizing level itself, the hybridization is strengthened dramatically. This contradicted the hole-level universality found for Cl-@C60+earlier. Consequently, significant variations in photoionization cross sections at the plasmonic energies of the spectrum and beyond emerge. Detailed results will be presented in the conference.
Supported by the National Science Foundation Grant PHY-1806206.- Publication:
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APS Division of Atomic, Molecular and Optical Physics Meeting Abstracts
- Pub Date:
- 2020
- Bibcode:
- 2020APS..DMPQ01009O