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Interface effects on the NLO properties of guest-host materials.

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Title: Interface effects on the NLO properties of guest-host materials.
Authors: Makowska-Janusik, M.1 m.makowska@ajd.czest.pl, Kassiba, A.-H.2, Failleau, G.2, Boucle, J.2
Source: Materials Science (0137-1339). 2006, Vol. 24 Issue 4, p891-900. 10p.
Subjects: Optical properties, Silicon carbide, Matrices (Mathematics), Polycarbonates, Electric fields, Polymers, Molecular dynamics
Abstract: Electro-optical properties of silicon carbide (SIC) nano-sized clusters embedded into three different polymeric matrices, Le., poly(methyl methacrylate, poly-N-vinylcarbazole and polycarbonate were investigated. Electric properties of SiC were calculated using time-dependent DFT methods considering an isolated cluster and environmental effects. The concept of the polymeric influence on optical properties of chromophores was executed by the local electric field approach. Electric field created by charge distribution of the surrounding polymer was calculated using guest--host structures obtained by the molecular dynamics simulations. Optical properties of SiC situated in polymeric environments differ from those of tree clusters. It is seen more significantly for the hyperpolarizability than for the polarizability. The spatial distribution of SiC in the matrix depends on the kind of polymer and gives an important influence on the obtained local electric field value. The Si--C distances do not change with variation of the polymeric matrix. The geometry of 3C--SiC is very stable and does not change during MD simulations performed at 300 K. [ABSTRACT FROM AUTHOR]
Copyright of Materials Science (0137-1339) is the property of Oficyna Wydawnicza Politechniki Wroclawskiej 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.)
Database: Engineering Source
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DbLabel: Engineering Source
An: 24627365
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  Data: Interface effects on the NLO properties of guest-host materials.
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  Data: <searchLink fieldCode="JN" term="%22Materials+Science+%280137-1339%29%22">Materials Science (0137-1339)</searchLink>. 2006, Vol. 24 Issue 4, p891-900. 10p.
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  Data: <searchLink fieldCode="DE" term="%22Optical+properties%22">Optical properties</searchLink><br /><searchLink fieldCode="DE" term="%22Silicon+carbide%22">Silicon carbide</searchLink><br /><searchLink fieldCode="DE" term="%22Matrices+%28Mathematics%29%22">Matrices (Mathematics)</searchLink><br /><searchLink fieldCode="DE" term="%22Polycarbonates%22">Polycarbonates</searchLink><br /><searchLink fieldCode="DE" term="%22Electric+fields%22">Electric fields</searchLink><br /><searchLink fieldCode="DE" term="%22Polymers%22">Polymers</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink>
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  Data: Electro-optical properties of silicon carbide (SIC) nano-sized clusters embedded into three different polymeric matrices, Le., poly(methyl methacrylate, poly-N-vinylcarbazole and polycarbonate were investigated. Electric properties of SiC were calculated using time-dependent DFT methods considering an isolated cluster and environmental effects. The concept of the polymeric influence on optical properties of chromophores was executed by the local electric field approach. Electric field created by charge distribution of the surrounding polymer was calculated using guest--host structures obtained by the molecular dynamics simulations. Optical properties of SiC situated in polymeric environments differ from those of tree clusters. It is seen more significantly for the hyperpolarizability than for the polarizability. The spatial distribution of SiC in the matrix depends on the kind of polymer and gives an important influence on the obtained local electric field value. The Si--C distances do not change with variation of the polymeric matrix. The geometry of 3C--SiC is very stable and does not change during MD simulations performed at 300 K. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Materials Science (0137-1339) is the property of Oficyna Wydawnicza Politechniki Wroclawskiej 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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      – Code: eng
        Text: English
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      Pagination:
        PageCount: 10
        StartPage: 891
    Subjects:
      – SubjectFull: Optical properties
        Type: general
      – SubjectFull: Silicon carbide
        Type: general
      – SubjectFull: Matrices (Mathematics)
        Type: general
      – SubjectFull: Polycarbonates
        Type: general
      – SubjectFull: Electric fields
        Type: general
      – SubjectFull: Polymers
        Type: general
      – SubjectFull: Molecular dynamics
        Type: general
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      – TitleFull: Interface effects on the NLO properties of guest-host materials.
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            NameFull: Kassiba, A.-H.
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            NameFull: Failleau, G.
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            NameFull: Boucle, J.
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            – D: 01
              M: 12
              Text: 2006
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              Y: 2006
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              Value: 24
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            – TitleFull: Materials Science (0137-1339)
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