Abstract
The interaction of polyvinylalcohol (PVA) nanofibers with silver (Ag) nanoparticles (mean diameter 8nm) has been modeled using density functional theory (DFT) calculations. The physical adsorption of PVA through the hydroxyl group, to the Ag, and its corresponding molecular orientation was compared with experimental results obtained from surface-enhanced Raman scattering (SERS) studies of the same material. A good agreement was found between the computational model of the vibrational spectrum of the adsorbate and the experimentally observed SERS. In general, aliphatic capping molecules are used to passivate the surface of Ag55 nanocrystals (55 = atomic number of Ag). In this study, a DFT simulation was employed to show binding energies and electron contour map analyses of Ag55 with PVA. Here we show that the PVA interacts with the Ag nanoparticle's surface, through the OH group, thereby contributing significantly to the increase in SERS activity.
Highlights
Electrospinning technology, introduced by Formhals et al, in 1934,1 is a manufacturing technique that extracts continuous nanofibers from polymer solutions, or melts, under a strong electrostatic field
The X-ray diffraction (XRD) pattern clearly shows that the silver formed by reducing silver nitrate with PVA, Ag+ ions is crystalline in nature
We have demonstrated that PVA can be used as a template for Ag55 nanocrystals to significantly enhance surface enhancement Raman in accordance with the density functional theory (DFT) computation
Summary
Electrospinning technology, introduced by Formhals et al, in 1934,1 is a manufacturing technique that extracts continuous nanofibers from polymer solutions, or melts, under a strong electrostatic field. Not all polymer solutions can be ejected in the manner required using electrospinning jets under an electrostatic field. As far as the polymer solutions’ properties are concerned, viscosity plays a dominant role in the electrospinning process.[2] A prerequisite for fiber formation during electrospinning is the presence of sufficient cohesive force in the working solution to develop a deformable entangled chain structure that prevents jet breakup.[3] Fibers manufactured using this method possess several attractive characteristics such as small diameters, high specific surface areas, flexibility of the surface functionality, high porosities, and so on. The nanofibers can be used as filter materials, biomedical elements, tissue scaffolds, components of biosensors and photoelectric devices, reinforced composite materials, and so on.[4,5,6,7,8]
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