| 引用本文格式: 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., 2025, 42: 042002 (in Chinese) [李健,孙冰花,王春妮,李奥,吕祥鸿,王晨,代盼. 掺杂及卤化调控富勒烯氧化还原电位的DFT研究 [J]. 原子与分子物理学报, 2025, 42(4): 042002] |
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| 掺杂及卤化调控富勒烯氧化还原电位的DFT研究 |
| DFT investigation on the redox potential of fullerenes regulated by doping and halogenation |
| 摘要点击 183 全文点击 295 投稿时间：2023-10-10 修订日期：2023-10-30 |
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| DOI编号
10.19855/j.1000-0364.2025.042002 |
| 中文关键词
密度泛函理论 富勒烯C60 氧化还原电位 电子结构 |
| 英文关键词
Density functional theory Fullerene C60 Redox potential Electronic structure |
| 基金项目
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| 中文摘要
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| 采用基于密度泛函理论（DFT）的模拟计算方法，分别计算了原始富勒烯C60和11种单原子置换（掺杂及卤化）富勒烯材料C59X（X= B、Si、N、P、As、O、S、Se、F、Cl、Br）的氧化还原电位、电子亲合能、分子轨道能级，其中，B、As、P、Si、N、Se、S单原子置换引发氧化还原电位均正移，B置换后增幅最高（3.655 V）；F、Cl、Br、O单原子置换后，氧化还原电位均负移，F置换后降幅最大（2.476 V）。在所考察的12种富勒烯分子中，相较于C60，C59B和C59F的电子亲和能（EA）分别为最小值（-3.901 eV）和最高值（-2.577 eV），二者的得电子倾向分别为最强和最弱者。分子轨道及电子结构计算结果表明：在C59B和C59F中，B、F置换原子周围存在电荷偏聚，且B、F原子与周围C原子的成键分别主要来自于-2.5 eV和-7.5 eV能级附近2p电子的相互作用。 |
| 英文摘要
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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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