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Chemical Raman Enhancement of Organic Adsorbates on Metal Surfaces

Zayak, A. T. and Hu, Y. S. and Choo, H. and Bokor, J. and Cabrini, S. and Schuck, P. J. and Neaton, J. B. (2011) Chemical Raman Enhancement of Organic Adsorbates on Metal Surfaces. Physical Review Letters, 106 (8). Article 083003. ISSN 0031-9007.

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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.

Item Type:Article
Related URLs:
URLURL TypeDescription
Zayak, A. T.0000-0002-5741-3864
Choo, H.0000-0002-8903-7939
Neaton, J. B.0000-0001-7585-6135
Additional Information:© 2011 American Physical Society. Received 29 October 2010. We thank L. Kronik, D. Prendergast and I. Tamblyn for discussions. Portions of this work were supported by the AFOSR/DARPA under contract FA9550-08-1-0257, and by the Molecular Foundry through the Office of Science, Office of Basic Energy Sciences, of the DOE. Computational resources were provided by DOE (LBNL Lawrencium, NERSC Franklin) and DOD (HPCMP ARL MJM).
Funding AgencyGrant Number
Air Force Office of Scientific Research (AFOSR)FA9550-08-1-0257
Department of Energy (DOE)UNSPECIFIED
Defense Advanced Research Projects Agency (DARPA)UNSPECIFIED
Issue or Number:8
Classification Code:PACS numbers: 33.20.Fb, 31.15.A-, 68.43.Pq, 78.30.-j
Record Number:CaltechAUTHORS:20150804-113725695
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:59182
Deposited By: Kristin Buxton
Deposited On:05 Aug 2015 22:44
Last Modified:09 Mar 2020 13:19

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