Recent Advances in Modeling Surface-Enhanced Raman Scattering | Lasse Jensen | AMS Webinars 2024

Timestamps:
01:37 Surface-Enhanced Spectroscopy
03:00 Outline
04:00 SERS Enhancement Mechanisms
08:02 The First-Principle Raman Bond Model
13:30 Mode Dependent Enhancements
16:22 Quantifying the Enhancement Mechanisms
19:33 SERS of Molecules in Solution
20:30 The DIM/QM Model
24:08 Local DIM/QM for large DIM Systems
26:12 SERS of Molecules in Solutions
28:06 Tip-Enhanced Raman Scattering (TERS)
29:52 Simulated TERS Images
31:10 TERS with Homogeneous Fields
32:56 TERS with Highly Confined Fields
35:26 Simulated TERS images
35:56 TERS of H2TBPP
37:57 Acknowledgement

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Abstract:
In Surface-enhanced Raman scattering (SERS), the Raman signal of a molecule adsorbed on a metal surface is enhanced by many orders of magnitude. SERS is a valuable tool for identifying molecular species and provides detailed insight into the orientation of molecules at metallic interfaces. Cluster models are commonly used to understand SERS, but it remains challenging to interpret the different enhancement mechanisms. Here we present our recent progress on interpreting the enhancement mechanisms in SERS using a first-principles Raman bond model. In this model, a real-space partitioning of the induced charge-density is used to map
charge-flow modulations to the enhancement and provide an intuitive and quantitative interpretation of SERS mechanisms. We will also discuss how solvent effects can be incorporated into modeling of SERS. We will show the importance of describing the local environment due to the solvent molecules when modeling SERS. Finally, we will discuss our latest models focusing on understanding high-resolution single molecule imaging using tip-enhanced Raman scattering.