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A density functional theory based comparative study of hybrid photoemissions from Cl@C60, Br@C60 and I@C60

Journal Article · · European Physical Journal. D, Atomic, Molecular, Optical and Plasma Physics
 [1];  [2];  [3];  [4];  [2]
  1. Northwest Missouri State University, Maryville, MO (United States); Georgia State University
  2. Northwest Missouri State University, Maryville, MO (United States)
  3. Hamad Bin Khalifa University, Doha (Qatar)
  4. Georgia State University, Atlanta, GA (United States)
+ Show Author Affiliations
Photoionization from atom-C60 hybrid levels in halogen endofullerene molecules, Cl@C60, Br@C60 and I@C60, are calculated using a linear response density functional method. Both the ordinary electron-configuration where the open shell halogen is at the center of C60 and the stable configuration after the atom receives an electron from C60 to form a closed shell anion are considered. Similar ground state hybridization is found for all three systems while, in general, a slight weakening of the effect is noticed after the electron transfer. At lower photon energies, cross sections of the outer hybrid levels attain identical shapes from enhancements driven by the C60 plasmon resonances, while the higher energy emissions remain distinguishable from the differences in atomic responses. These results further show near insensitivity to the choice of a configuration. The inner hybrid cross sections in general exhibit similar overall structures, although differ in details between molecules. Furthermore, for these states the results significantly differ before and after the electron transfer – a feature that can be useful to experimentally determine the real configuration of the molecules via photoelectron spectroscopy.
Research Organization:
Georgia State University, Atlanta, GA (United States)
Sponsoring Organization:
National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division
Grant/Contract Number:
FG02-03ER15428
OSTI ID:
1657252
Journal Information:
European Physical Journal. D, Atomic, Molecular, Optical and Plasma Physics, Journal Name: European Physical Journal. D, Atomic, Molecular, Optical and Plasma Physics Journal Issue: 9 Vol. 74; ISSN 1434-6060
Publisher:
SpringerCopyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
77 NANOSCIENCE AND NANOTECHNOLOGY
Confined atoms
fullerenes
halogens
photoionization