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学者姓名：齐嘉媛
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Abstract ：
The ground-state electronic/geometrical structures of the three C27B fullerene isomers and the corresponding parental carbon cage T-d-C-#2(28), as well as the respective embedded derivatives U@C27B have been calculated at the density functional theory level. The three isomers of C27B are identified by theoretical simulations of X-ray photoelectron spectroscopy (XPS), near-edge X-ray absorption fine structure spectroscopy (NEXAFS). After boron atom doping, effective changes in electronic structure and simulated X-ray spectra are observed. Analysis of the interaction between U and fullerenes C27B indicates that this is a co-stabilizing effect resulting from the coexistence of ionic and covalent bonds. This study can contribute valuable information for further experimental and theoretical research on the freshly synthesized doped fullerenes and their derivatives through the combination of XPS and NEXAFS.
Keyword ：
C27B and U@C27B isomers C27B and U@C27B isomers density functional calculations density functional calculations near-edge X-ray absorption fine structure spectra near-edge X-ray absorption fine structure spectra X-ray photoelectron spectra X-ray photoelectron spectra
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| GB/T 7714 | Gao, Tao , Wang, Ting , Wang, Yuling et al. Theoretical Study on the Structure and Spectral Characteristics of Three Boron-Doped Fullerene C27B Isomers and Their Newly Synthesized Uranium-Embedded Derivatives [J]. | CHEMPHYSCHEM , 2025 . |
| MLA | Gao, Tao et al. "Theoretical Study on the Structure and Spectral Characteristics of Three Boron-Doped Fullerene C27B Isomers and Their Newly Synthesized Uranium-Embedded Derivatives" . | CHEMPHYSCHEM (2025) . |
| APA | Gao, Tao , Wang, Ting , Wang, Yuling , Qi, Jiayuan . Theoretical Study on the Structure and Spectral Characteristics of Three Boron-Doped Fullerene C27B Isomers and Their Newly Synthesized Uranium-Embedded Derivatives . | CHEMPHYSCHEM , 2025 . |
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Boron doping can significantly improve the electronic structure and physical and chemical properties of graphdiyne (GDY), which also expands its application prospects in photoelectricity, catalysis, and biology. The accurate configurations characterization of B-doped graphdiyne (B-GDY) has not been achieved due to insufficient experimental and theoretical research. The current work involves the simulation of the geometries of 11 typical B-GDY and B-doped graphdiyne oxides [B(O)-GDY] as well as a pristine GDY, along with their X-ray photoelectron (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra at the density functional theory (DFT) level. The boron and carbon spectra for various bonding types were theoretically imitated to assess the spectral contributions. Calculated outcomes indicate that there is a noticeable dependence of the NEXAFS spectra on the local structure. The simulated XPS spectra provide precise assignments and an extra supplement to the spectra peaks, in addition to the position and general peak forms of simulated spectral peaks matching the experimental spectra fairly well. The combination of XPS and NEXAFS spectra can give useful information for identifying typical B-GDY and B(O)-GDY molecules. This paper offers a comprehensive structure-spectrum relationship of B-GDY and its oxides as well as a further theoretical prediction and guidance for experimental synthesis, which is helpful to solve the challenging issue of identification of B-doped carbon-based materials.
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| GB/T 7714 | Qi, Jiayuan , Wang, Yuling , Ge, Qiuyue et al. B-Doped Graphdiynes and Several of Their Corresponding Oxides: A Theoretical Study by X-ray Spectra [J]. | JOURNAL OF PHYSICAL CHEMISTRY A , 2024 . |
| MLA | Qi, Jiayuan et al. "B-Doped Graphdiynes and Several of Their Corresponding Oxides: A Theoretical Study by X-ray Spectra" . | JOURNAL OF PHYSICAL CHEMISTRY A (2024) . |
| APA | Qi, Jiayuan , Wang, Yuling , Ge, Qiuyue , Gao, Tao . B-Doped Graphdiynes and Several of Their Corresponding Oxides: A Theoretical Study by X-ray Spectra . | JOURNAL OF PHYSICAL CHEMISTRY A , 2024 . |
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X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra, as well as the ground-state electronic/geometrical structures of the unparalleled non-classical (NC) isomer C-1-C-68(NC3) and the chlorinated derivative C-1-C-68(NC3)Cl-28 with its partially hydrolyzed derivatives C-1-C-68(NC3)Cl-26(OH)(2) and C-1-C-68(NC3)Cl-25(OH)(3), along with the classical non-IPR (isolated pentagon rule) fullerene C-2v-C-#6073(68) and its metal carbide clusterfullerene Sc2C2@C-2-C-#6073(68) have been calculated at the density-functional-theory (DFT) level. The electronic structures and X-ray spectra of classical and non-classical fullerenes are undoubtedly distinguished from their counterparts, as are the substances that have undergone chlorination. The two derivatives produced in the partial hydrolysis of chloride C-1-C-68(NC3)Cl-28 also exhibit distinctive properties. The "fingerprint" in X-ray spectroscopy is capable of offering an effective tool for the identification of the aforementioned isomers, as evidenced by the reality that the XPS and NEXAFS spectra demonstrate isomer dependence. Ultraviolet-visible (UV-vis) absorption spectroscopy of Sc2C2@C-2-C-#6073(68) was carried out using time-dependent (TD) DFT calculations. The emulated results and the outcomes of the experiment coincide well. This study indicates how X-ray and UV-vis spectroscopy methods can provide valuable data to support researchers in exploring the electronic structure of fullerene materials and the identification of isomers in both further experimental and theoretical disciplines.
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| GB/T 7714 | Wang, Yuling , Gao, Tao , Ge, Qiuyue et al. Theoretical studies on the characterization of classical and non-classical C68 isomers and their newly synthesized derivatives by spectroscopy [J]. | JOURNAL OF MATERIALS CHEMISTRY C , 2024 , 12 (16) : 5864-5876 . |
| MLA | Wang, Yuling et al. "Theoretical studies on the characterization of classical and non-classical C68 isomers and their newly synthesized derivatives by spectroscopy" . | JOURNAL OF MATERIALS CHEMISTRY C 12 . 16 (2024) : 5864-5876 . |
| APA | Wang, Yuling , Gao, Tao , Ge, Qiuyue , Qi, Jiayuan . Theoretical studies on the characterization of classical and non-classical C68 isomers and their newly synthesized derivatives by spectroscopy . | JOURNAL OF MATERIALS CHEMISTRY C , 2024 , 12 (16) , 5864-5876 . |
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Three pargyline-phosphine copper(I) clusters, [Cu-4(C equivalent to C-C9H12N)(3)(PPh3)(4)](PF6) (1) and [Cu-6(CC-C9H12N)(4)(dppy)(4)](X)(2) (dppy = diphenyl-2-pyridylphosphine; X = PF6 for 2 and X = ClO4 for 3), were synthesized. Their structures were fully characterized using various spectroscopic methods and X-ray crystallography, which showed that the stoichiometry and nature of pargyline and phosphine ligands play an important role in tuning the structure and photophysical features of Cu(i) clusters. Interestingly, clusters 1, 2 and 3 exhibited red, orange and yellow phosphorescence with high quantum yields of 88.5%, 22.0% and 40.2%, respectively, at room temperature. Moreover, clusters 1-3 show distinct temperature-dependent emissions. The excellent luminescence performance of 1 and 3 was designed and employed for the construction of monochrome and white light-emitting devices (LEDs).
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| GB/T 7714 | Huang, Qiu-Qin , Lin, Yan-Yan , Wang, Yu-Ling et al. Pargyline-phosphine copper(I) clusters with tunable emission for light-emitting devices [J]. | DALTON TRANSACTIONS , 2024 , 53 (13) : 5844-5850 . |
| MLA | Huang, Qiu-Qin et al. "Pargyline-phosphine copper(I) clusters with tunable emission for light-emitting devices" . | DALTON TRANSACTIONS 53 . 13 (2024) : 5844-5850 . |
| APA | Huang, Qiu-Qin , Lin, Yan-Yan , Wang, Yu-Ling , Qi, Jia yuan , Fu, FengFu , Wei, Qiao-Hua . Pargyline-phosphine copper(I) clusters with tunable emission for light-emitting devices . | DALTON TRANSACTIONS , 2024 , 53 (13) , 5844-5850 . |
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The ground-state electronic/geometrical structures ofthe threeclassical isomers C ( s )(15)-C-84, C (2)(13)-C-84, and C (2)(8)-C-84 as well as the correspondingembedded derivatives U@C ( s )(15)-C-84, YCN@C (2)(13)-C-84, and U@C (2)(8)-C-84 havebeen calculated at the density functional theory (DFT) level. Then,the isomers of C-84 were theoretically identified by X-rayphotoelectron spectroscopy (XPS) and near X-ray absorption fine-structurespectroscopy (NEXAFS). The spectral components of total spectra forcarbon atoms in various local environments have been investigated.The ultraviolet-visible (UV-vis) absorption spectroscopiesof U@C ( s )(15)-C-84, YCN@C (2)(13)-C-84, and U@C (2)(8)-C-84 have also been performedutilizing time-dependent (TD) DFT calculations. The UV-visspectra are in good agreement with the experimental results. Thesespectra provide an effective method for the identification of isomers.The results of this study can offer useful data for further experimentaland theoretical studies using X-ray and UV-vis spectroscopymethods on freshly synthesized fullerene isomers and their derivatives.
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| GB/T 7714 | Ge, Qiuyue , Wang, Yuling , Wang, Ziwei et al. Theoretical Study on the Structure and Spectral Properties of Several Classical C-84 Isomers and Their Newly Synthesized Derivatives [J]. | JOURNAL OF PHYSICAL CHEMISTRY A , 2023 , 127 (27) : 5662-5672 . |
| MLA | Ge, Qiuyue et al. "Theoretical Study on the Structure and Spectral Properties of Several Classical C-84 Isomers and Their Newly Synthesized Derivatives" . | JOURNAL OF PHYSICAL CHEMISTRY A 127 . 27 (2023) : 5662-5672 . |
| APA | Ge, Qiuyue , Wang, Yuling , Wang, Ziwei , Qi, Jiayuan . Theoretical Study on the Structure and Spectral Properties of Several Classical C-84 Isomers and Their Newly Synthesized Derivatives . | JOURNAL OF PHYSICAL CHEMISTRY A , 2023 , 127 (27) , 5662-5672 . |
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Sulfur-doped graphdiyne at different sites has a tremendous impact on its electronic structure and properties. Due to the large number of S-doping sites, there is no comprehensive and systematic experimental and theoretical study regarding the identification of S-doped graphdiyne configurations. In this paper, X-ray photoelectron (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra as well as geometries of 10 sulfur-doped graphdiyne molecules have been simulated at the density functional theory (DFT) level. Different types of carbon spectra were theoretically modeled to analyze the contribution of the spectra. Calculated results show that the NEXAFS spectra exhibit a clear dependence on the local structure. The theoretically simulated XPS spectra are in good agreement with the experimental spectra. The XPS spectra combined with the NEXAFS spectra can provide effective information for identifying the 10 S-doped conformations. Our research results provide further theoretical prediction and guidance for the experimental synthesis of S-doped graphdiyne, which solves the difficult problem of identification of S-doped carbon-based materials.
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| GB/T 7714 | Qi, Jiayuan , Ge, Qiuyue , Wang, Ziwei et al. Theoretic Study of Sulfur-Doped Graphdiynes by X-ray Spectroscopy [J]. | INORGANIC CHEMISTRY , 2023 , 63 (1) : 766-774 . |
| MLA | Qi, Jiayuan et al. "Theoretic Study of Sulfur-Doped Graphdiynes by X-ray Spectroscopy" . | INORGANIC CHEMISTRY 63 . 1 (2023) : 766-774 . |
| APA | Qi, Jiayuan , Ge, Qiuyue , Wang, Ziwei , Wu, Jianze , Wang, Yuling , Gao, Tao . Theoretic Study of Sulfur-Doped Graphdiynes by X-ray Spectroscopy . | INORGANIC CHEMISTRY , 2023 , 63 (1) , 766-774 . |
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X-ray photoelectron spectroscopy (XPS) and nearedge X-ray absorption fine structure (NEXAFS) spectra, as well as the ground-state electronic/geometrical structures of the newly discovered two non-classical isomers C-2-C-76(NC2) and C1- C-76(NC3) with their derivatives C-2-C-76(NC2)(CF3)(14) and C-1- C-76(NC3)Cl-24, as well as the non-IPR(isolated pentagon rule) isomer C1-C-#17418(76) with its embedded metal fullerene U@ C-1-C-#17418(76) have been calculated at the density functional theory (DFT) level. The electronic structure after chlorination is significantly different in the simulated X-ray spectrum. Both XPS and NEXAFS spectra reflect obvious isomer dependence, indicating that the "fingerprint" in X-ray spectroscopy can provide an effective means for the identification of the above-mentioned fullerene isomers. Time-dependent DFT was used to simulate the ultraviolet-visible absorption spectrum of U@C-1-C-#17418(76). The calculated results are in good agreement with the experimental consequence. This work reveals that theoretically simulated X-ray and UV-vis spectroscopy techniques can provide valuable information to help researchers explore the electronic structure of fullerenes and the identification of isomers in future experimental and theoretical fields.
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| GB/T 7714 | Wang, Ziwei , Ge, Qiuyue , Mao, Renfeng et al. Theoretical Study on the Structure and Spectral Properties of Several Classical and Non-Classical C-76 Isomers and Their Newly Synthesized Derivatives [J]. | JOURNAL OF PHYSICAL CHEMISTRY A , 2022 , 126 (5) : 742-751 . |
| MLA | Wang, Ziwei et al. "Theoretical Study on the Structure and Spectral Properties of Several Classical and Non-Classical C-76 Isomers and Their Newly Synthesized Derivatives" . | JOURNAL OF PHYSICAL CHEMISTRY A 126 . 5 (2022) : 742-751 . |
| APA | Wang, Ziwei , Ge, Qiuyue , Mao, Renfeng , Qi, Jiayuan . Theoretical Study on the Structure and Spectral Properties of Several Classical and Non-Classical C-76 Isomers and Their Newly Synthesized Derivatives . | JOURNAL OF PHYSICAL CHEMISTRY A , 2022 , 126 (5) , 742-751 . |
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X-ray photoelectron and near-edge X-ray absorption fine structure (NEXAFS) spectra, as well as the ground-state electronic/geometrical structures of a newly discovered nonclassical isomer C-2v-C-66(NC), and two classical fullerene isomers C2-#4466C66 and C-s-C-#4169(66) with their hydrogenated derivatives [C-2v-C66H4(NC), C-2-(C66H4)-C-#4466, and C-s-(C66H4)-C-#4169] have been calculated at the density functional theory (DFT) level. Significant differences were observed in the electronic structures and simulated X- ray spectra after hydrogenation. Simultaneously, both X-ray photoelectron and NEXAFS spectra reflected conspicuous isomer dependence, indicating that the "fingerprints" in the X-ray spectra can offer an effective method for identifying the above-mentioned fullerene isomers. The simulated ultravioletvisible (UV-vis) absorption spectroscopy of C-2v-C66H4(NC) has also been generated by means of the time-dependent DFT method, and the calculations are well consistent with the experimental results. Consequently, this work reveals that X-ray and UVvis spectroscopy techniques can provide valuable information to help researchers explore the fullerene electronic structure and isomer identification on the future experimental and theoretical fullerene domains.
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| GB/T 7714 | Mao, Renfeng , Wang, Ziwei , Song, Xiaoxi et al. Structural and Spectral Properties of a Nonclassical C-66 Isomer with Its Hydrogenated Derivative C66H4 in Theory [J]. | ACS OMEGA , 2021 , 6 (41) : 27101-27111 . |
| MLA | Mao, Renfeng et al. "Structural and Spectral Properties of a Nonclassical C-66 Isomer with Its Hydrogenated Derivative C66H4 in Theory" . | ACS OMEGA 6 . 41 (2021) : 27101-27111 . |
| APA | Mao, Renfeng , Wang, Ziwei , Song, Xiaoxi , Chen, Wen-Kai , Qi, Jiayuan . Structural and Spectral Properties of a Nonclassical C-66 Isomer with Its Hydrogenated Derivative C66H4 in Theory . | ACS OMEGA , 2021 , 6 (41) , 27101-27111 . |
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Due to their specific spinel structure, ternary oxides with multi-catalytic sites on a highly active exposed surface are recommended as alternative bio-catalysts. Spinel zinc vanadate with two-dimensional nanosheets (Zn3V3O8 NSs) was synthesised using a one-step hydrothermal route with CTAB and glycine as a bi-surfactant, where each NS has a thin thickness (25 nm) and wide cross section (2 mu m). As a key parameter for peroxidase-like activity, the Michaelis-Menten constant (K-m) for Zn3V3O8 NSs was calculated to be 0.271 mM with TMB and 1.317 mM with H2O2 at optimum conditions, indicating a higher affinity for the exposed (011) facet towards horseradish peroxidases. This affinity is related to the geometric matching between V4+ active sites and the terminal amino groups of TMB. The V4+ ions on the (011) facet act as dangling bonds and readily react with H2O2 in a Fenton-like reaction. The peroxidase-like activity for Zn3V3O8 NSs is verified by the formation of [V(IV)-OO] by the O-2(-) and V5+ near V4+ sites, but oxidase activity for Zn3V3O8 NSs. Based on the peroxidase-like activity, Zn3V3O8 NSs were used as a colorimetric glucose sensor with a wide linear range from 0.01 to 0.5 mM and a detection limit (LOD = 3 sigma/S) of 2.81 x 10(-7) M. The colorimetric sensor also exhibited high accuracy and selectivity in synthetic perspiration samples.
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| GB/T 7714 | Yang, Guizeng , Lu, Yi , Li, Yi et al. Spinel Zn3V3O8 nanosheets via a one-step hydrothermal synthesis with peroxidase-like activity for high sensitivity glucose colorimetric detection in synthetic perspiration [J]. | JOURNAL OF MATERIALS CHEMISTRY B , 2021 , 9 (23) : 4663-4669 . |
| MLA | Yang, Guizeng et al. "Spinel Zn3V3O8 nanosheets via a one-step hydrothermal synthesis with peroxidase-like activity for high sensitivity glucose colorimetric detection in synthetic perspiration" . | JOURNAL OF MATERIALS CHEMISTRY B 9 . 23 (2021) : 4663-4669 . |
| APA | Yang, Guizeng , Lu, Yi , Li, Yi , Ying, Meihui , Pan, Haibo , Qi, Jiayuan et al. Spinel Zn3V3O8 nanosheets via a one-step hydrothermal synthesis with peroxidase-like activity for high sensitivity glucose colorimetric detection in synthetic perspiration . | JOURNAL OF MATERIALS CHEMISTRY B , 2021 , 9 (23) , 4663-4669 . |
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The traditional classical fullerene is only composed of pentagons and hexagons, with many different topologies, of which only a few structures conform to the isolated pentagon rule (IPR), which means all five-membered rings are separated by hexagons, whereas isomers that violate the rule are called non-IPR isomers. In contrast, the non-classical fullerene consists of other kinds of polygons such as squares and heptagons in addition to pentagons and hexagons. X-ray photoelectron spectra (XPS), near-edge X-ray absorption fine structure (NEXAFS) spectra and X-ray emission spectra (XES), as well as the ground-state electronic/geometrical structures of the important non-IPR isomers C-3v-C-#1205(58) and C-2-C-#1078(58), and the remarkable non-classical isomer C-s-C-58(NC) with its two fluorides C-s-C-58(NC)F-18(A) and C-s-C-58(NC)F-18(B), have been computed at the density functional theory (DFT) level. Significant differences in the electronic structures and simulated X-ray spectra have been observed after fluorination. Meanwhile, strong isomer dependence has been shown in these spectra, which means the "fingerprint" in the X-ray spectra can effectively identify the above-mentioned fullerene isomers. As a consequence, the work can provide useful information especially isomer identification for experimental and theoretical research in fullerene science.
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| GB/T 7714 | Song, Xiaoxi , Mao, Renfeng , Wang, Ziwei et al. Structural and spectral properties of a non-classical C-58 isomer and its fluorinated derivatives in theory [J]. | RSC ADVANCES , 2021 , 11 (3) : 1472-1481 . |
| MLA | Song, Xiaoxi et al. "Structural and spectral properties of a non-classical C-58 isomer and its fluorinated derivatives in theory" . | RSC ADVANCES 11 . 3 (2021) : 1472-1481 . |
| APA | Song, Xiaoxi , Mao, Renfeng , Wang, Ziwei , Qi, Jiayuan . Structural and spectral properties of a non-classical C-58 isomer and its fluorinated derivatives in theory . | RSC ADVANCES , 2021 , 11 (3) , 1472-1481 . |
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