Photoemission from hybrid states of Cl@C60 before and after a stabilizing charge transfer

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

doi:10.1088/1361-6455/ab82df

Photoemission from hybrid states of Cl@C₆₀ before and after a stabilizing charge transfer

Journal Article · Wed May 27 00:00:00 EDT 2020 · Journal of Physics. B, Atomic, Molecular and Optical Physics

DOI:https://doi.org/10.1088/1361-6455/ab82df· OSTI ID:1875689

Shields, Dakota ^[1]; De, Ruma ^[2]; Madjet, Mohamed E. ^[3]; ^[4]; ^[2]

Missouri State Univ., Maryville, MO (United States); Georgia State University
Missouri State Univ., Maryville, MO (United States)
Hamad Bin Khalifa Univ., Doha (Qatar)
Georgia State Univ., Atlanta, GA (United States)

Photoionization calculations of the endofullerene molecule Cl@C₆₀ with an open-shell chlorine atom are performed in the linear response density functional theory based on a spherical jellium model of C₆₀. Cross sections for atom–fullerene hybrid photoemission studied show the effects of the hybridization symmetry, the giant plasmon and the molecular cavity. Comparisons with the results of Ar@C₆₀ provide insights into the role of a shell-closing electron and its influence on the dynamics. The results for Cl@C₆₀ are further compared with those of a more stable configuration that results after a C₆₀ electron transfers to Cl forming Cl–@$${{\text{C}}_{60}}^{+}$$. This comparison reveals noticeable differences in the ionization properties of the antibonding hybrid state while the bonding hybrid remains nearly unaltered showing a magnification covering the entire giant plasmon energy range. Furthermore, these predictions should raise interest in probing the molecular configuration using photoelectron spectroscopy.

View Accepted Manuscript (DOE)

Research Organization:: Georgia State Univ., Atlanta, GA (United States)

Sponsoring Organization:: US National Science Foundation; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: FG02-03ER15428

OSTI ID:: 1875689

Alternate ID(s):: OSTI ID: 23011790

Journal Information:: Journal of Physics. B, Atomic, Molecular and Optical Physics, Journal Name: Journal of Physics. B, Atomic, Molecular and Optical Physics Journal Issue: 12 Vol. 53; ISSN 0953-4075

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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