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Distinguishing the six stable C36 fullerene isomers by means of soft X-ray spectroscopies at DFT level.

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Title: Distinguishing the six stable C36 fullerene isomers by means of soft X-ray spectroscopies at DFT level.
Authors: Ma, Yong1, Zhang, Jun-Rong1, Wang, Sheng-Yu1, Hu, Jing1, Lin, Juan1, Song, Xiu-Neng1 xiuneng@sdnu.edu.cn
Source: Molecular Physics. Mar2019, Vol. 117 Issue 5, p635-643. 9p.
Subjects: Fullerenes, Isomers, Density functional theory, X-ray photoelectron spectroscopy, Gene transfection
Abstract: The six most stable isomers of C36 fullerene (8Cs-C36, 9C2v-C36, 11C2-C36, 12C2-C36, 14D2d-C36, 15D6h-C36) have been distinguished in theory by analysing their C1s X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra, which are both simulated by the combination of density functional theory and full-core-hole potential approximation. The NEXAFS spectra exhibit stronger sensitivity to the structures of studied C36 molecules than the XPS; it can be regarded as an effective technology to distinguish the isomers of C36 fullerene. In addition, the decomposed spectra describing the influence of Carbon atoms with different local environments to the total spectra have also been discussed in detail. The results show that the spectral differences are mainly due to the distinct combinations of the Carbon atoms. [ABSTRACT FROM AUTHOR]
Copyright of Molecular Physics is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: The six most stable isomers of C36 fullerene (8Cs-C36, 9C2v-C36, 11C2-C36, 12C2-C36, 14D2d-C36, 15D6h-C36) have been distinguished in theory by analysing their C1s X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra, which are both simulated by the combination of density functional theory and full-core-hole potential approximation. The NEXAFS spectra exhibit stronger sensitivity to the structures of studied C36 molecules than the XPS; it can be regarded as an effective technology to distinguish the isomers of C36 fullerene. In addition, the decomposed spectra describing the influence of Carbon atoms with different local environments to the total spectra have also been discussed in detail. The results show that the spectral differences are mainly due to the distinct combinations of the Carbon atoms. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Molecular Physics is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1080/00268976.2018.1532540
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        Text: English
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        PageCount: 9
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      – SubjectFull: Fullerenes
        Type: general
      – SubjectFull: Isomers
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      – SubjectFull: Density functional theory
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              Text: Mar2019
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