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arXiv · 1907.04881

Photoemission from hybrid states of Cl@$C_{60}$ before and after a stabilizing charge transfer

Dakota Shields·Ruma De·Mohamed El-Amine Madjet·Steven T. Manson·Himadri S. Chakraborty
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Abstract

Photoionization calculations of the endofullerene molecule Cl@$C_{60}$ with an open-shell chlorine atom are performed in the time-dependent local density approximation (TDLDA) based on a spherical jellium model. 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@$C_{60}$ provide insights in the role of a shell-closing electron and its influence on the dynamics. The results for Cl@$C_{60}$ are further compared with those of a more stable, lower energy configuration that results after a $C_{60}$ electron transfers to Cl forming Cl$^-$@$C_{60}^+$. 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.

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Dakota Shields, Ruma De, Mohamed El-Amine Madjet, Steven T. Manson, Himadri S. Chakraborty. 2019-07-10. Photoemission from hybrid states of Cl@$C_{60}$ before and after a stabilizing charge transfer. https://doi.org/10.1088/1361-6455/ab82df

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