Raman Scattering from 1,3-Propanedithiol at a Hot Spot: Theory Meets Experiment

Journal Article · Wed Aug 21 04:00:00 EDT 2013 · Chemical Physics Letters, 581:57-63

DOI:https://doi.org/10.1016/j.cplett.2013.05.066· OSTI ID:1091438

El-Khoury, Patrick Z.; Hess, Wayne P.

We compute the Raman spectra of 1,3-propanedithiol (PDT) in the gas phase, in methanol, linked either to the face or vertex of a finite tetrahedral Ag20 cluster, and linking two Ag20 clusters using tools of density functional theory. The calculated normal mode-dependent molecular polarizability derivative tensors are employed to simulate single molecule surface-enhanced Raman (SERS) spectra. This is achieved by rotating the polarizability tensors of an individual molecule with respect to explicitly defined vector components of the incident and scattered radiation. Our results provide a basis for understanding commonly observed phenomena in single molecule SERS spectroscopy.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1091438
• Report Number(s): PNNL-SA-92753; 39092; KC0301020
• Journal Information: Chemical Physics Letters, 581:57-63, Journal Name: Chemical Physics Letters, 581:57-63
• Country of Publication: United States
• Language: English

Related Subjects

Environmental Molecular Sciences Laboratory