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

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Bibliographic Details
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]
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Database:	Engineering Source

Description
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]
ISSN:	01371339