Journal Highlight: Theoretical vibrational Raman and surface-enhanced Raman scattering spectra of water interacting with silver clusters

Skip to Navigation

Ezine

  • Published: Jan 2, 2015
  • Author: spectroscopyNOW
  • Channels: Raman
thumbnail image: Journal Highlight: Theoretical vibrational Raman and surface-enhanced Raman scattering spectra of water interacting with silver clusters
The Raman spectrum of a water molecule adsorbed on a cluster of 20 silver atoms has been measured and the plasmonic electromagnetic effect of the silver surface was also considered to give a theoretical prediction of the SERS spectrum.

Theoretical vibrational Raman and surface-enhanced Raman scattering spectra of water interacting with silver clusters

ChemPhysChem, 2014, 15, 4067-4076
Marta Sanchéz-Lozano, Marcos Mandado, Ignacio Pérez-Juste and Jose M. Hermida-Ramón

Abstract: In this study, we analyzed the Raman spectrum of a water molecule adsorbed on a cluster of 20 silver atoms, and the plasmonic electromagnetic effect of the silver surface was also considered to give a theoretical prediction of the surface-enhanced Raman scattering spectrum. The calculations were performed at the density functional theory (DFT) level by using both frozen and unfrozen silver clusters. Two different models were used to consider the plasmonic enhancement; one of them was a modified classical (dipole) model and the other was the coupled perturbed Hartree–Fock method with excitation frequencies obtained from time-dependent DFT calculations and with proper detuning of these frequencies. The importance of small geometrical distortions of the silver surface in the orientation of the adsorbed water was shown. Moreover, it was shown how the symmetry of the transition dipole moment and the symmetry of the vibrational modes influence the Raman intensities of the SERS spectrum.

  • This paper is free to view for all users registered on spectroscopyNOW.com until the end of February 2015.
    After this time, you can purchase it using Pay-Per-View on Wiley Online Library.

Follow us on Twitter!

Social Links

Share This Links

Bookmark and Share

Microsites

Suppliers Selection
Societies Selection

Banner Ad

Click here to see
all job opportunities

Most Viewed

Copyright Information

Interested in separation science? Visit our sister site separationsNOW.com

Copyright © 2017 John Wiley & Sons, Inc. All Rights Reserved