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

• Published in: The European physical journal. D, Atomic, molecular, and optical physics Vol. 74; no. 9
• Main Authors: Shields, Dakota, De, Ruma, Ali, Esam, Madjet, Mohamed E., Manson, Steven T., Chakraborty, Himadri S.
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.09.2020; Springer Nature B.V; Springer
• Subjects: Applications of Nonlinear Dynamics and Chaos Theory; Atomic; ATOMIC AND MOLECULAR PHYSICS; Buckminsterfullerene; Comparative studies; Configurations; Confined atoms; Cross-sections; Density functional theory; Electron transfer; Electrons; Fullerenes; halogens; Molecular; NANOSCIENCE AND NANOTECHNOLOGY; Optical and Plasma Physics; Photoelectrons; Photoionization; Physical Chemistry; Physics; Physics and Astronomy; Quantum Information Technology; Quantum Physics; Regular Article; Spectroscopy/Spectrometry; Spintronics
• ISSN: 1434-6060; 1434-6079
• DOI: 10.1140/epjd/e2020-10140-6

Photoionization from atom-C 60 hybrid levels in halogen endufullerene molecules, Cl@C 60 , Br@C 60 and I@C 60 , is calculated using a linear response density functional method. Both the ordinary electron-configuration where the open shell halogen is at the center of C 60 and the stable configuration after the atom receives an electron from C 60 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 C 60 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. However, 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. Graphical abstract