Chemical Raman Enhancement of Organic Adsorbates on Metal Surfaces

Abstract

Using first-principles theory and experiments, chemical contributions to surface-enhanced Raman spectroscopy for a well-studied organic molecule, benzene thiol, chemisorbed on planar Au(111) surfaces are explained and quantified. Density functional theory calculations of the static Raman tensor demonstrate a strong mode-dependent modification of benzene thiol Raman spectra by Au substrates. Raman active modes with the largest enhancements result from stronger contributions from Au to their electronvibron coupling, as quantified through a deformation potential. A straightforward and general analysis is introduced to extract chemical enhancement from experiments for specific vibrational modes; measured values are in excellent agreement with our calculations.

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Document Details

Document Type
Technical Report
Publication Date
Feb 25, 2011
Accession Number
ADA629505

Entities

People

  • A. T. Zayak
  • H. Choo
  • J. B. Neaton
  • J. Bokor
  • P. J. Schuck
  • S. Cabrini
  • Y. S. Hu

Organizations

  • University of California, Berkeley

Tags

Communities of Interest

  • Advanced Electronics
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Adsorbates
  • Agreements
  • Amplitude
  • Crystal Lattices
  • Density Functional Theory
  • Electrical Engineering
  • Fermi Levels
  • First Principles Calculations
  • Frequency
  • Materials
  • Raman Spectra
  • Raman Spectroscopy
  • Scattering
  • Spectra
  • Spectroscopy
  • Surface Plasmon Resonance
  • Surface Plasmons

Fields of Study

  • Physics

Readers

  • Nanocomposite Materials Science
  • Quantum Chemistry
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.