Analysis of Electron Spectra of Carbon Allotropes Diamond, Graphite, Fullerene) by Density Functional Theory Calculations Using the Model Molecules

K. Endoc; S. Koizumi; T. Otsuka; T. Ida; T. Morohashi; J. Onoe; A. Nakao; E. Z. Kurmaev; A. Moewes; D. P. Chong

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Analysis of Electron Spectra of Carbon Allotropes Diamond, Graphite, Fullerene) by Density Functional Theory Calculations Using the Model Molecules

机译：碳同素异形体金刚石，石墨，富勒烯的电子光谱分析，使用模型分子通过密度泛函理论计算

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X-ray photoelectron, emission, and Auger electron spectra of diamond, graphite, and fullerene have been analyzed by deMon density-functional theory (DFT) calculations using the model molecules adamantane derivative (C_(10)H_(12)(CH_3)_4), pyrene (C_(16)H_(10)), and C_(60), respectively. The theoretical valence photoelectron, C Kα X-ray emission, and Auger electron spectra spectra for the allotropes are in good accordance with the experimental ones. The combination analysis of the valence X-ray photoelectron and C Kα X emission spectra enables us to divide the valence electronic distribution in the individual contributions for pσ- and pπ-bonding MOs of the carbon allotropes, respectively. The experimental Auger electron spectra of the allotropes and be classified in each range of 1s-2p2p, 1s-2s2p, and 1s-2s2s transitions for C KVV spectra, and in individual contributions of the chemically different carbon atoms from the theoretical analysis.

机译：使用模型分子金刚烷衍生物（C_（10）H_（12）（CH_3）_4）通过deMon密度泛函理论（DFT）计算分析了金刚石，石墨和富勒烯的X射线光电子，发射和俄歇电子能谱。），pyr（C_（16）H_（10））和C_（60）。同素异形体的理论价电子，CKαX射线发射和俄歇电子能谱均与实验值吻合良好。对价X射线光电子和CKαX发射光谱的组合分析使我们能够将价电子分布划分为碳同素异形体的pσ键和pπ键MO的各个贡献。同素异形体的实验俄歇电子能谱，分为C KVV谱的1s-2p2p，1s-2s2p和1s-2s2s跃迁的每个范围，以及化学上不同的碳原子的理论贡献。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2003年第44期|共6页
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K. Endoc; S. Koizumi; T. Otsuka; T. Ida; T. Morohashi; J. Onoe; A. Nakao; E. Z. Kurmaev; A. Moewes; D. P. Chong;
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中图分类物理化学（理论化学）、化学物理学;
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1. Analysis of Electron Spectra of Carbon Allotropes Diamond, Graphite, Fullerene) by Density Functional Theory Calculations Using the Model Molecules [J] . K. Endoc, S. Koizumi, T. Otsuka, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2003,第44期

机译：碳同素异形体金刚石，石墨，富勒烯的电子光谱分析，使用模型分子通过密度泛函理论计算
2. Realizing the synergistic effect of electronic modulation over graphitic carbon nitride for highly efficient photodegradation of bisphenol A and 2-mercaptobenzothiazole: Mechanism, degradation pathway and density functional theory calculation [J] . Jing Liquan, He Minqiang, Xie Meng, Journal of Colloid and Interface Science . 2021,第1期

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3. Electronic structures of organometallic complexes of F elements. 78 ~([1])Supplementary information of polarized raman spectra of oriented single crystals and model calculations on the basis of density functional theory for assigning the vibrational spectra of decamethylosmocene [J] . Reddmann H., Prosenc M.H., Amberger H.-D. Zeitschrift fur Anorganische und Allgemeine Chemie . 2012,第5期

机译：F元素的有机金属配合物的电子结构。 78〜（[1]）定向单晶极化拉曼光谱的补充信息和基于密度泛函理论的十甲基茂金属振动光谱的模型计算
4. Vibrational Structure in the Electronic Spectra of C{sub}60 and Fullerene Derivatives as Studied by Time-Dependent Density Functional Theory [C] . V. I. Korepanov, A. A. Popov, V. M. Senyavin, Meeting of the Electrochemical Society . 2007

机译：由时间依赖性密度函数理论研究的C {亚} 60和富勒烯衍生物的电子光谱中的振动结构
5. Scanning Tunneling Microscopy/Spectroscopy Measurements and Density Functional Theory Calculations on Iridium-Modified Silicon Surfaces and Self-Assembled Monolayer of Organic Molecules on Graphite [D] . Fatima, Fnu. 2018

机译：铱修饰的硅表面和石墨上有机分子自组装单层的扫描隧道显微镜/光谱测量和密度泛函理论计算
6. Zero-Dimensional Carbon Allotropes—Carbon NanoparticlesVersus Fullerenes in Functionalization by Electronic Polymers forDifferent Optical and Redox Properties [O] . Fan Yang, Xianyan Ren, Gregory E. LeCroy, 2018

机译：零维碳同素异形体—碳纳米颗粒与富勒烯与电子聚合物在功能化方面的关系不同的光学和氧化还原特性
7. Analysis of XPS and AES of Carbon Allotrope (Diamond, Graphite, C₆₀) by DFT Calculations using the Model Molecules [O] . S. Koizumi, T. Otsuka, K. Endo, 2002

机译：使用模型分子通过DFT计算分析碳分式（金刚石，石墨，C _{60 60 ）的分析}
8. Proceedings of the conference on electrochemistry of carbon allotropes: Graphite, fullerenes and diamond [R] . Kinoshita, K. , Scherson, D. 1998

机译：碳同素异形体电化学会议记录：石墨，富勒烯和金刚石

Analysis of Electron Spectra of Carbon Allotropes Diamond, Graphite, Fullerene) by Density Functional Theory Calculations Using the Model Molecules

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