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Phys Rev Lett. 2011 Feb 25;106(8):083003. Epub 2011 Feb 25.

Chemical Raman enhancement of organic adsorbates on metal surfaces.

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  • 1Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley California 94720, USA.


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 electron-vibron 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.

© 2011 American Physical Society

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