Optical nonlinearity and charge transfer analysis of 4-[(E)-2-(2,4,6-Trinitrophenyl) ethylidene] benzonitrile adsorbed on silver nanoparticles : Computational and experimental investigations

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John , J S , Sajan , D , Narayana , C & Sundius , T 2018 , ' Optical nonlinearity and charge transfer analysis of 4-[(E)-2-(2,4,6-Trinitrophenyl) ethylidene] benzonitrile adsorbed on silver nanoparticles : Computational and experimental investigations ' , Optics & Laser Technology , vol. 107 , pp. 454-467 . https://doi.org/10.1016/j.optlastec.2018.06.006

Title: Optical nonlinearity and charge transfer analysis of 4-[(E)-2-(2,4,6-Trinitrophenyl) ethylidene] benzonitrile adsorbed on silver nanoparticles : Computational and experimental investigations
Author: John, Jerin Susan; Sajan, D.; Narayana, Chandrabhas; Sundius, T.
Contributor: University of Helsinki, Department of Physics
Date: 2018-11
Language: eng
Number of pages: 14
Belongs to series: Optics & Laser Technology
ISSN: 0030-3992
URI: http://hdl.handle.net/10138/327065
Abstract: The search for a potential nonlinear optical (NLO) material has led to the investigation of an organic compound 4-[(E)-2-(2,4,6-Trinitrophenyl)ethylidene]benzonitrile (TEB), which has a possibility of enhancing the NLO properties by the charge transfer mechanism if metal atoms are adsorbed on it. The experimental characterization of TEB is done using Fourier Transform Infrared (FT-IR), Fr-Raman, Ultraviolet-visible (UV-Visible), Photoluminescence (PL), Thermogravimetric/Differential Thermal Analysis (TG/DTA) and Z-scan techniques. The third order NLO properties evaluated using Z-scan technique proves that the material can be used as a good optical limiter. TEB is attached with silver atoms and the theoretical studies including geometry optimization, NBO analysis and hyperpolarizability calculations are carried out. The TEB molecule with silver atoms adsorbed is found to have increased hyperpolarizability values. The charge transfer from the metal atom to the nitrile group of the molecule is evident from the Surface Enhanced Raman Scattering (SERS) spectra using the silver nanoparticles. (C) 2018 Elsevier Ltd. All rights reserved.
Subject: Nonlinear optics
Silver nanoparticles
SERS
DFT calculation
SURFACE-ENHANCED RAMAN
INTERMOLECULAR INTERACTIONS
CRYSTAL-STRUCTURE
AB-INITIO
DERIVATIVES
COMPLEXES
DENSITY
DFT
HYPERPOLARIZABILITIES
SCATTERING
114 Physical sciences
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