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Photoionization from atom-C60 hybrid levels in halogen endufullerenemolecules, Cl@C60, Br@C60 and I@C60, are calculated using a linear responsedensity functional method. Both the ordinary electron-configuration where theopen shell halogen is at the center of C60 and the stable configuration afterthe atom receives an electron from C60 to form a closed shell anion areconsidered. Similar ground state hybridization is found for all three systemswhile, in general, a slight weakening of the effect is noticed after theelectron transfer. At lower photon energies, cross sections of the outer hybridlevels attain identical shapes from enhancements driven by the C60 plasmonresonances, while the higher energy emissions remain distinguishable from thedifferences in atomic responses. These results further show near insensitivityto the choice of a configuration. The inner hybrid cross sections in generalexhibit similar overall structures, although differ in details betweenmolecules. However, for these states the results significantly differ beforeand after the electron transfer -- a feature that can be useful toexperimentally determine the real configuration of the molecules viaphotoelectron spectroscopy.

the european physical journal. d, atomic, molecular and optical physics/the european physical journal. d, atomic, molecular, optical and plasma physics

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