Please use this identifier to cite or link to this item:
Title: Theoretical and experimental investigations of nitropyrene on silver for nonlinear optical and metal ion sensing applications
Authors: Felscia, U Retta
Rajkumar, Beulah J M
Sankar, Pranitha
Philip, Reji
Mary, M Briget
Keywords: Nitropyrene
Nonlinear optics
Silver nanoparticles
Metal ion sensor
Z-Scan technique
Issue Date: Mar-2020
Publisher: Elsevier B.V.
Citation: Materials Chemistry and Physics, 2020, Vol.243, p122466
Abstract: Adsorption of nitropyrene (NPy) on silver has been analysed through theoretical and experimental techniques. Using density functional theory (DFT), variations in geometrical parameters were identified in regions of NPy near the silver cluster. Theoretical investigations on the plot of molecular electrostatic potential (MEP) and its charges, Fukui calculations and the overlap of natural bond orbitals(NBO) confirm charge transfer from silver to NPy. Using XRD technique, the average crystallite size of the NPy-Ag NPs has been calculated as 18.4 nm. The UV–Vis spectra of the investigated systems have been simulated theoretically and observed experimentally. Nonlinear optical (NLO) behaviour of NPy-Ag is predicted by theoretical studies and confirmed experimentally using the open aperture Z-Scan technique. Downshifting of theoretical and experimental C–N and NO2 stretching vibrational modes together with the additional in-plane CH bending vibrations of NPy-Ag strongly confirms the process of adsorption. Using calorimetric detection based on the plasmonic response of NPy-Ag NPs, a sensing mechanism for mercury ions is proposed based on both theoretical and experimental results. The study indicates that NPy-Ag NPs is a promising candidate for NLO and sensor devices.
Description: Restricted Access.
ISSN: 0254-0584
Alternative Location:
Copyright: 2019 Elsevier B.V.
Appears in Collections:Research Papers (LAMP)

Files in This Item:
File Description SizeFormat 
2020_Materials Chemistry and Physics_Voil.243_p122466.pdf
  Restricted Access
Restricted Access5.56 MBAdobe PDFView/Open Request a copy

Items in RRI Digital Repository are protected by copyright, with all rights reserved, unless otherwise indicated.