Spatial Resolution of Tip-Enhanced Raman Spectroscopy – DFT Assessment of the Chemical Effect

in: Nanoscale (2016)
Latorre, Federico; Kupfer, Stephan; Bocklitz, Thomas W.; Kinzel, Daniel; Trautmann, Steffen; Gräfe, Stefanie; Deckert, Volker
Experimental evidence of extremely high spatial resolution of tip-enhanced Raman scattering (TERS) has been recently demonstrated. Here, we present a full quantum chemical description (at the density functional level of theory) of the non-resonant chemical effects on the Raman spectrum of an adenine molecule mapped by a tip, modeled as a single silver atom or a small silver cluster. We show pronounced changes in the Raman pattern and its intensities depending on the conformation of the nanoparticle-substrate system, concluding that the spatial resolution of the chemical contribution of TERS can be in the sub-nm range.

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