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Title: Interactions between silver nanoparticles and polyvinyl alcohol nanofibers

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 Ag{sub 55} nanocrystals (55 = atomic number of Ag). In this study, a DFT simulation was employed to show binding energies and electron contour map analyses of Ag{sub 55} 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.
Authors:
 [1] ;  [2] ;  [3] ;  [4]
  1. Graduate Institute of Applied Science and Technology, National Taiwan University of Science and Technology, 43, Section 4, Keelung Road, Taipei, 106, Taiwan. (China)
  2. Department of Materials Science and Engineering, National Taiwan University of Science and Technology, 43, Section 4, Keelung Road, Taipei, 106, Taiwan. (China)
  3. Department of Fiber and Composite Materials, Feng-Chia University, 40724, Taiwan. (China)
  4. Department of Chemical Engineering, National Taiwan University of Science and Technology, 43, Section 4, Keelung Road, Taipei, 106, Taiwan. (China)
Publication Date:
OSTI Identifier:
22299795
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 4; Journal Issue: 8; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 77 NANOSCIENCE AND NANOTECHNOLOGY; ADSORPTION; ATOMIC NUMBER; BINDING ENERGY; DENSITY FUNCTIONAL METHOD; ELECTRONS; HYDROXIDES; INTERACTIONS; NANOSTRUCTURES; PVA; RAMAN EFFECT; SILVER; SIMULATION; SPECTRA; SURFACES NANOPARTICLES