Theoretical Study of Electronic Structure of Charged Fullerenes

The properties of excited short-living electron quantum levels of positively charged C-60(+Z) fullerenes are numerically investigated with the help of the density functional theory (DFT) packages Quantum Espresso, ORCA, and VASP. Earlier, the existence of the volume-localized electron states for neutral and charged fullerenes was demonstrated analytically by making use of the model potential approach based on the unique quasispherical geometrical shape of C-60. Here, we revisit this issue by verifying numerically the existence of volume-localized states and by calculating physical parameters of all electronic states with a special focus on highly charged fullerene ions. The ionization potentials of C-60(+Z) are calculated and compared with available experimental data. The photoionization cross-sections for neutral fullerene using wave functions are obtained by making use of DFT codes. We demonstrate that lifetimes of excited states vary in the range 10(-11) divided by 10(-4) s, and for the volume-localized levels, lifetimes are longer than those for the surface-localized states.

Automated summary

Using density functional theory, this study investigates the properties of excited short-living electron quantum levels of positively charged C-60 fullerenes numerically. The research verifies the existence of volume-localized states and calculates physical parameters of all electronic states, focusing on highly charged fullerene ions. Results show ionization potentials, photoionization cross-sections, and varying lifetimes of excited states with volume-localized levels having longer lifetimes compared to surface-localized states.