Density Functional Theoretical Modeling, Electrostatic Surface Potential and Surface Enhanced Raman Spectroscopic Studies on Biosynthesized Silver Nanoparticles: Observation of 400 pM Sensitivity to Explosives

Sil, Sanchita and Chaturvedi, Deepika and Krishnappa, Keerthi B and Kumar, Srividya and Asthana, SN and Umapathy, Siva (2014) Density Functional Theoretical Modeling, Electrostatic Surface Potential and Surface Enhanced Raman Spectroscopic Studies on Biosynthesized Silver Nanoparticles: Observation of 400 pM Sensitivity to Explosives. In: JOURNAL OF PHYSICAL CHEMISTRY A, 118 (16). pp. 2904-2914.

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Abstract

Interaction of adsorbate on charged surfaces, orientation of the analyte on the surface, and surface enhancement aspects have been studied. These aspects have been explored in details to explain the surface-enhanced Raman spectroscopic (SERS) spectra of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (HNIW or CL-20), a well-known explosive, and 2,4,6-trinitrotoluene (TNT) using one-pot synthesis of silver nanoparticles via biosynthetic route using natural precursor extracts of clove and pepper. The biosynthesized silver nanoparticles (bio Ag Nps) have been characterized using UV-vis spectroscopy, scanning electron microscopy and atomic force microscopy. SERS studies conducted using bio Ag Nps on different water insoluble analytes, such as CL-20 and TNT, lead to SERS signals at concentration levels of 400 pM. The experimental findings have been corroborated with density functional computational results, electrostatic surface potential calculations, Fukui functions and potential measurements.

Item Type:	Journal Article
Publication:	JOURNAL OF PHYSICAL CHEMISTRY A
Publisher:	AMER CHEMICAL SOC
Additional Information:	Copyright for this article belongs to the AMER CHEMICAL SOC, USA
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry Division of Physical & Mathematical Sciences > Instrumentation Appiled Physics
Date Deposited:	10 Jun 2014 11:03
Last Modified:	10 Jun 2014 11:08
URI:	http://eprints.iisc.ac.in/id/eprint/49173

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