期刊
PHYSICAL REVIEW LETTERS
卷 106, 期 8, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.106.083003
关键词
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资金
- AFOSR/DARPA [FA9550-08-1-0257]
- Molecular Foundry through the Office of Science, Office of Basic Energy Sciences, of the DOE
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.
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