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Theoretical Study on Structural Behaviors and Optical Properties of Silver‐Doped Silicon Anion Clusters AgSin− (n = 3–20).

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Title: Theoretical Study on Structural Behaviors and Optical Properties of Silver‐Doped Silicon Anion Clusters AgSin− (n = 3–20).
Authors: Liu, Bin1 (AUTHOR), Yang, Zhaofeng2 (AUTHOR) yangzf@imut.edu.cn, Hao, Chenliang3 (AUTHOR), Yang, Jucai2,3 (AUTHOR), Wu, Dongyue4 (AUTHOR)
Source: International Journal of Quantum Chemistry. 5/5/2026, Vol. 126 Issue 9, p1-12. 12p.
Subjects: Silver clusters, Optical properties, Band gaps, Raman spectroscopy, Photoelectron spectroscopy, Nanostructured materials, Structural analysis (Science)
Abstract: Silver metal‐doped silicon clusters possess properties that are crucial for advancing microelectronics, catalysis, and energy storage technologies. In the present study, the equilibrium geometry and the growth pattern of silver‐doped silicon anionic cluster AgSin− (n = 3–20) were systematically studied using mPW2PLYP schemes in combination with the global search technique. The growth pattern of AgSin− clusters can be summarized as follows: For n = 3–10, the Ag atom is adsorbed on the surface of the pure Sin structure; starting at n = 11, the configuration transitions to a substitutional type where an Ag atom replaces a Si atom in the pure Sin+1 structure. Simulated photoelectron spectroscopy (PES) and Raman spectra, which are employed for structural identification, are presented and compared with previously reported experimental PES. Besides that, the relative stabilities, HOMO–LUMO gaps, and natural population analysis were also performed. This study provides theoretical insights for the future discovery of novel functional cluster nanomaterials. [ABSTRACT FROM AUTHOR]
Copyright of International Journal of Quantum Chemistry is the property of Wiley-Blackwell 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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DbLabel: Engineering Source
An: 193490676
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  Data: Theoretical Study on Structural Behaviors and Optical Properties of Silver‐Doped Silicon Anion Clusters AgSi<subscript>n</subscript><superscript>−</superscript> (n = 3–20).
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  Data: <searchLink fieldCode="AR" term="%22Liu%2C+Bin%22">Liu, Bin</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Yang%2C+Zhaofeng%22">Yang, Zhaofeng</searchLink><relatesTo>2</relatesTo> (AUTHOR)<i> yangzf@imut.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Hao%2C+Chenliang%22">Hao, Chenliang</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Yang%2C+Jucai%22">Yang, Jucai</searchLink><relatesTo>2,3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Wu%2C+Dongyue%22">Wu, Dongyue</searchLink><relatesTo>4</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22International+Journal+of+Quantum+Chemistry%22">International Journal of Quantum Chemistry</searchLink>. 5/5/2026, Vol. 126 Issue 9, p1-12. 12p.
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  Data: <searchLink fieldCode="DE" term="%22Silver+clusters%22">Silver clusters</searchLink><br /><searchLink fieldCode="DE" term="%22Optical+properties%22">Optical properties</searchLink><br /><searchLink fieldCode="DE" term="%22Band+gaps%22">Band gaps</searchLink><br /><searchLink fieldCode="DE" term="%22Raman+spectroscopy%22">Raman spectroscopy</searchLink><br /><searchLink fieldCode="DE" term="%22Photoelectron+spectroscopy%22">Photoelectron spectroscopy</searchLink><br /><searchLink fieldCode="DE" term="%22Nanostructured+materials%22">Nanostructured materials</searchLink><br /><searchLink fieldCode="DE" term="%22Structural+analysis+%28Science%29%22">Structural analysis (Science)</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: Silver metal‐doped silicon clusters possess properties that are crucial for advancing microelectronics, catalysis, and energy storage technologies. In the present study, the equilibrium geometry and the growth pattern of silver‐doped silicon anionic cluster AgSin− (n = 3–20) were systematically studied using mPW2PLYP schemes in combination with the global search technique. The growth pattern of AgSin− clusters can be summarized as follows: For n = 3–10, the Ag atom is adsorbed on the surface of the pure Sin structure; starting at n = 11, the configuration transitions to a substitutional type where an Ag atom replaces a Si atom in the pure Sin+1 structure. Simulated photoelectron spectroscopy (PES) and Raman spectra, which are employed for structural identification, are presented and compared with previously reported experimental PES. Besides that, the relative stabilities, HOMO–LUMO gaps, and natural population analysis were also performed. This study provides theoretical insights for the future discovery of novel functional cluster nanomaterials. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of International Journal of Quantum Chemistry is the property of Wiley-Blackwell 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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RecordInfo BibRecord:
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    Identifiers:
      – Type: doi
        Value: 10.1002/qua.70193
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      – Code: eng
        Text: English
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        PageCount: 12
        StartPage: 1
    Subjects:
      – SubjectFull: Silver clusters
        Type: general
      – SubjectFull: Optical properties
        Type: general
      – SubjectFull: Band gaps
        Type: general
      – SubjectFull: Raman spectroscopy
        Type: general
      – SubjectFull: Photoelectron spectroscopy
        Type: general
      – SubjectFull: Nanostructured materials
        Type: general
      – SubjectFull: Structural analysis (Science)
        Type: general
    Titles:
      – TitleFull: Theoretical Study on Structural Behaviors and Optical Properties of Silver‐Doped Silicon Anion Clusters AgSin− (n = 3–20).
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          Name:
            NameFull: Liu, Bin
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            NameFull: Yang, Zhaofeng
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            NameFull: Hao, Chenliang
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            NameFull: Yang, Jucai
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            NameFull: Wu, Dongyue
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            – D: 05
              M: 05
              Text: 5/5/2026
              Type: published
              Y: 2026
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              Value: 126
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              Value: 9
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