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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Identification of Four C-40 Isomers by Means of a Theoretical XPS/NEXAFS Spectra Study
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Identification of Four C-40 Isomers by Means of a Theoretical XPS/NEXAFS Spectra Study

机译：通过理论XPS / NEXAFS Spectra研究鉴定四个C-40异构体

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摘要

XPS and NEXAFS spectra of four stable C-40 isomers [29(C-2), 31 (C-s), 38(D-2), and 39(D-sd)] have been investigated theoretically. We combined density functional theory and the full core hole potential method to simulate C 1s XPS and NEXAFS spectra for nonequivalent carbon atoms of four stable C-40 fullerene isomers. The NEXAFS showed obvious dependence on the four C-40 isomers, and XPS spectra are distinct for all four isomers, which can be employed to identify the four stable structures of C-40. Furthermore, the individual components of the spectra according to different categories have been investigated, and the relationship between the spectra and the local structures of C atoms was also explored.
机译：在理论上已经研究了四个稳定的C-40异构体[29（C-2），31（C-S），38（D-2）和39（D-SD）的XP和NexaFS光谱。 组合密度函数理论和全核心孔势法模拟C 1S XPS和NexaFS光谱的四种稳定的C-40富勒烯异构体的异碳原子。 NexaFs对四个C-40异构体的明显依赖性，并且XPS光谱对于所有四个异构体都是不同的，这可以采用来识别C-40的四个稳定结构。 此外，还研究了根据不同类别的光谱的各个组分，并且还探讨了光谱与C原子的局部结构之间的关系。

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    Ma Yong; Wang Sheng-Yu; Hu Jing; Zhang Jun-Rong; Lin Juan; Yang Shu-Qiong; Song Xiu-Neng;

  • 作者单位

    Shandong Normal Univ Sch Phys &

    Elect Shandong Prov Key Lab Med Phys &

    Image Proc Techn Jinan 250014 Shandong Peoples R China;

    Shandong Normal Univ Sch Phys &

    Elect Shandong Prov Key Lab Med Phys &

    Image Proc Techn Jinan 250014 Shandong Peoples R China;

    Shandong Normal Univ Sch Phys &

    Elect Shandong Prov Key Lab Med Phys &

    Image Proc Techn Jinan 250014 Shandong Peoples R China;

    Shandong Normal Univ Sch Phys &

    Elect Shandong Prov Key Lab Med Phys &

    Image Proc Techn Jinan 250014 Shandong Peoples R China;

    Shandong Normal Univ Sch Phys &

    Elect Shandong Prov Key Lab Med Phys &

    Image Proc Techn Jinan 250014 Shandong Peoples R China;

    Shandong Normal Univ Sch Phys &

    Elect Shandong Prov Key Lab Med Phys &

    Image Proc Techn Jinan 250014 Shandong Peoples R China;

    Shandong Normal Univ Sch Phys &

    Elect Shandong Prov Key Lab Med Phys &

    Image Proc Techn Jinan 250014 Shandong Peoples R China;

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  • 正文语种 eng
  • 中图分类 物理化学（理论化学）、化学物理学;
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