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Predicting and researching adsorption configurations of pyridazine on Si(100) surface by means of X-ray spectroscopies in theory.

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Title: Predicting and researching adsorption configurations of pyridazine on Si(100) surface by means of X-ray spectroscopies in theory.
Authors: Zhang, Jun-Rong1 (AUTHOR), Ma, Yong1 (AUTHOR), Zhou, Yong1 (AUTHOR), Song, Xiu-Neng1 (AUTHOR) xiuneng@sdnu.edu.cn, Wang, Chuan-Kui1 (AUTHOR)
Source: Molecular Physics. Jun2020, Vol. 118 Issue 12, p1-11. 11p.
Subjects: X-ray spectroscopy, Adsorption (Chemistry), Density functional theory, Arsenites
Abstract: The landscape of organic molecule on Si(100) surface has a great significance for organic functionalisation of Si semiconductor. Several possible adsorption configurations for pyridazine on Si(100) surface have been forecasted by systemic comparison and investigation. The C1s XPS and NEXAFS spectra of these adsorption systems based on density functional theory and full core-hole potential approximation have been calculated. Although the sensibility of XPS to these adsorption configurations is not very strong, these configurations can be absolutely distinguished by NEXAFS spectra, which will bring tremendous reference to the future experimental study. Mode II, III, V and VI have a significantly higher adsorption energy, which are most likely to be present in experiment. In addition, we have made the research on specific sources of the peaks in spectra by analysing their decomposed NEXAFS spectra, the results show that the Carbon atoms which do not bond to surface atoms, make the most contribute to the intensity of characteristic peaks in spectra. [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: Predicting and researching adsorption configurations of pyridazine on Si(100) surface by means of X-ray spectroscopies in theory.
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  Data: <searchLink fieldCode="AR" term="%22Zhang%2C+Jun-Rong%22">Zhang, Jun-Rong</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ma%2C+Yong%22">Ma, Yong</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhou%2C+Yong%22">Zhou, Yong</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Song%2C+Xiu-Neng%22">Song, Xiu-Neng</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> xiuneng@sdnu.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Wang%2C+Chuan-Kui%22">Wang, Chuan-Kui</searchLink><relatesTo>1</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22Molecular+Physics%22">Molecular Physics</searchLink>. Jun2020, Vol. 118 Issue 12, p1-11. 11p.
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  Data: <searchLink fieldCode="DE" term="%22X-ray+spectroscopy%22">X-ray spectroscopy</searchLink><br /><searchLink fieldCode="DE" term="%22Adsorption+%28Chemistry%29%22">Adsorption (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Arsenites%22">Arsenites</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: The landscape of organic molecule on Si(100) surface has a great significance for organic functionalisation of Si semiconductor. Several possible adsorption configurations for pyridazine on Si(100) surface have been forecasted by systemic comparison and investigation. The C1s XPS and NEXAFS spectra of these adsorption systems based on density functional theory and full core-hole potential approximation have been calculated. Although the sensibility of XPS to these adsorption configurations is not very strong, these configurations can be absolutely distinguished by NEXAFS spectra, which will bring tremendous reference to the future experimental study. Mode II, III, V and VI have a significantly higher adsorption energy, which are most likely to be present in experiment. In addition, we have made the research on specific sources of the peaks in spectra by analysing their decomposed NEXAFS spectra, the results show that the Carbon atoms which do not bond to surface atoms, make the most contribute to the intensity of characteristic peaks in spectra. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  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: 10.1080/00268976.2019.1679399
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      – Code: eng
        Text: English
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        Type: general
      – SubjectFull: Adsorption (Chemistry)
        Type: general
      – SubjectFull: Density functional theory
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      – SubjectFull: Arsenites
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              Text: Jun2020
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              Y: 2020
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