| Cite this article as: Li Jian,Sun Bing-Hua,Wang Chun-Ni,Li Ao,Lv Xiang-Hong,Wang Chen,Dai Pan. DFT investigation on the redox potential of fullerenes regulated by doping and halogenation [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 042002 (in Chinese) |
| DFT investigation on the redox potential of fullerenes regulated by doping and halogenation |
| Hits 82 Download times 16 Received:October 10, 2023 Revised:October 30, 2023 |
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| DOI
10.19855/j.1000-0364.2025.042002 |
| Key Words
Density functional theory Fullerene C60 Redox potential Electronic structure |
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| Abstract
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| The redox potentials, electron affinity energies and molecular orbital of pristine fullerene C60 and 11 single-atom replacement (doped and halogenated) fullerene materials C59X (X = B, Si, N, P, As, O, S, Se, F, Cl, Br) are calculated using the simulation calculation method based on the density functional theory (DFT).The single-atom substitutions of B, As, P, Si, N, Se, and S lead to positive shift of redox potential, and the increase of B replacement is the highest (3.655 V). After single atom replacements of F, Cl, Br, and O, the redox potential is negatively shifted, and the decrease of F replacement is the largest (2.476 V). The electron affinity energy (EA) of C59B and C59F are the smallest (-3.901 eV) and the highest (-2.577 eV), which are the strongest and weakest electron-acceptors, respectively. In C59B and C59F, there is charge bias around the B and F displacement atoms, and the bondings between B , F atoms and their adjacent C atoms mainly come from the interactions of 2p electrons around the energy levels of -2.5 eV and -7.5 eV. |
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