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The atomic scale structure of graphene powder studied by neutron and X-ray diffraction.

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Title: The atomic scale structure of graphene powder studied by neutron and X-ray diffraction.
Authors: Woznica, Natalia, Hawelek, Lukasz, Fischer, Henry E., Bobrinetskiy, Ivan, Burian, Andrzej
Source: Journal of Applied Crystallography. Oct2015, Vol. 48 Issue 5, p1429-1436. 8p.
Subjects: Neutron diffraction crystallography, X-ray diffraction, Graphene crystallography
Abstract: The structure of graphene obtained by chemical exfoliation of graphite via the oxidation/reduction procedure has been determined using wide-angle scattering of neutrons and X-rays combined with computer simulations based on classical molecular dynamics (MD). A comparison of results obtained from wide-angle neutron scattering (WANS) with the D4 neutron diffractometer dedicated for liquids and amorphous materials (Institute Laue-Langevin in Grenoble) and from wide-angle X-ray scattering (WAXS) with the laboratory Rigaku-Denki D/MAX RAPID II diffractometer has shown that both techniques provide data of a good quality that can be used to derive precise and valuable structural information about graphene. To obtain detailed structural information, the paracrystal formalism has been used along with MD simulations. The MD simulations were performed at 300 K with second-generation reactive empirical bond order potential for atoms lying in the same layer and the Lennard-Jones potential for interlayer interactions. The proposed models consist of three-layered systems, 36 Å in diameter, in which mono-vacancy, di-vacancy and Stone-Thrower-Wales types of defects are introduced. The reported results show that the WANS and WAXS methods together with the MD simulations contribute to a detailed description of the graphene materials, including the presence of topological defects, which is important as their structure at the atomic scale dramatically affects their electrical and mechanical properties. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Applied Crystallography 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: 110137674
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PubTypeId: academicJournal
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  Label: Title
  Group: Ti
  Data: The atomic scale structure of graphene powder studied by neutron and X-ray diffraction.
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  Data: <searchLink fieldCode="AR" term="%22Woznica%2C+Natalia%22">Woznica, Natalia</searchLink><br /><searchLink fieldCode="AR" term="%22Hawelek%2C+Lukasz%22">Hawelek, Lukasz</searchLink><br /><searchLink fieldCode="AR" term="%22Fischer%2C+Henry+E%2E%22">Fischer, Henry E.</searchLink><br /><searchLink fieldCode="AR" term="%22Bobrinetskiy%2C+Ivan%22">Bobrinetskiy, Ivan</searchLink><br /><searchLink fieldCode="AR" term="%22Burian%2C+Andrzej%22">Burian, Andrzej</searchLink>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Applied+Crystallography%22">Journal of Applied Crystallography</searchLink>. Oct2015, Vol. 48 Issue 5, p1429-1436. 8p.
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  Data: <searchLink fieldCode="DE" term="%22Neutron+diffraction+crystallography%22">Neutron diffraction crystallography</searchLink><br /><searchLink fieldCode="DE" term="%22X-ray+diffraction%22">X-ray diffraction</searchLink><br /><searchLink fieldCode="DE" term="%22Graphene+crystallography%22">Graphene crystallography</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: The structure of graphene obtained by chemical exfoliation of graphite via the oxidation/reduction procedure has been determined using wide-angle scattering of neutrons and X-rays combined with computer simulations based on classical molecular dynamics (MD). A comparison of results obtained from wide-angle neutron scattering (WANS) with the D4 neutron diffractometer dedicated for liquids and amorphous materials (Institute Laue-Langevin in Grenoble) and from wide-angle X-ray scattering (WAXS) with the laboratory Rigaku-Denki D/MAX RAPID II diffractometer has shown that both techniques provide data of a good quality that can be used to derive precise and valuable structural information about graphene. To obtain detailed structural information, the paracrystal formalism has been used along with MD simulations. The MD simulations were performed at 300 K with second-generation reactive empirical bond order potential for atoms lying in the same layer and the Lennard-Jones potential for interlayer interactions. The proposed models consist of three-layered systems, 36 Å in diameter, in which mono-vacancy, di-vacancy and Stone-Thrower-Wales types of defects are introduced. The reported results show that the WANS and WAXS methods together with the MD simulations contribute to a detailed description of the graphene materials, including the presence of topological defects, which is important as their structure at the atomic scale dramatically affects their electrical and mechanical properties. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Applied Crystallography 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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      – Type: doi
        Value: 10.1107/S1600576715014053
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      – Code: eng
        Text: English
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        PageCount: 8
        StartPage: 1429
    Subjects:
      – SubjectFull: Neutron diffraction crystallography
        Type: general
      – SubjectFull: X-ray diffraction
        Type: general
      – SubjectFull: Graphene crystallography
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            NameFull: Woznica, Natalia
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            NameFull: Hawelek, Lukasz
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            NameFull: Fischer, Henry E.
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            NameFull: Bobrinetskiy, Ivan
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            NameFull: Burian, Andrzej
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            – D: 01
              M: 10
              Text: Oct2015
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              Y: 2015
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            – TitleFull: Journal of Applied Crystallography
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