Theoretical Study of Electronic Structure of Charged Fullerenes

• Published in: Journal of Nanomaterials
• Main Authors: Alexander Vasiliev, Leonid Matveev, Alexander Mikhaylov, Artem Mitrofanov, Yuri Obukhov, Nikita Orekhov, Alexander Osadchy, Vladimir Stegailov
• Format: Article in Journal/Newspaper
• Language: English
• Published: Hindawi Limited 2021
• Subjects: Technology (General); T1-995; Orca
• Online Access: https://doi.org/10.1155/2021/6656716; https://doaj.org/article/4e5fa9528aae4a39b10682ae47fbbd7d

The properties of excited short-living electron quantum levels of positively charged C60+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 C60. 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 C60+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÷10−4 s, and for the volume-localized levels, lifetimes are longer than those for the surface-localized states.