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SERS spectrum and DFT calculations of 6-nitrochrysene on silver islands

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2005-03-17
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Carrasco, E. A.
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SERS spectrum and DFT calculations of 6-nitrochrysene on silver islands
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Author
  • Carrasco, E. A.;
  • Campos, M.;
  • Clavijo Campos, Ernesto;
  • Leyton, Patricio;
  • Díaz, G.;
  • Koch, Rainer;
Abstract
The interaction of 6-nitrochrysene with silver clusters has been modelled by using density functional theory calculations DFT. The chemical adsorption through the nitro group and the corresponding molecular orientation of the adsorbate on silver clusters can be compared with the experimental results obtained in surface-enhanced Raman scattering (SERS). A good agreement is found between the model computation of the vibrational spectrum of the adsorbate and the experimental SERS.
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URI: https://repositorio.uchile.cl/handle/2250/118610
ISSN: 0924-2031
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VIBRATIONAL SPECTROSCOPY 37 (2): 153-160 MAR 17 2005
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