Recent Advances in Modeling Surface-Enhanced Raman Scattering | Lasse Jensen | AMS Webinars 2024 скачать в хорошем качестве

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 Free and fully functional AMS trial: https://www.scm.com/free-trial/?utm_s... 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.