Simulating Ensemble-Averaged Surface-Enhanced Raman Scattering

Dhabih V. Chulhai, Xing Chen, Lasse Jensen

Research output: Contribution to journalArticlepeer-review

27 Scopus citations


The ability to simulate surface-enhanced Raman scattering (SERS) is a vital tool in elucidating the chemistry of molecules near the vicinity of plasmonic metal nanoparticles. However, typical methods do not include the dynamics of the molecule(s) of interest and are often limited to a single or few molecules. In this work, we combine molecular dynamics simulations with the dressed-tensor formalism to simulate the SERS spectra of Ag nanoparticles coated with a full monolayer of pyridine molecules. This method allows us to simulate the ensemble-averaged SERS spectra of more realistic large scale systems, while accounting for the organization of molecules in the hotspots. Through these simulations, we find that the preferential binding location and orientation of the molecules, the choice of electrodynamics method, and the inclusion of field gradient effects influence both the enhancement distribution and the spectral signatures. We also show that both the translational and rotational motions of a pyridine molecule near a nanoparticle junction may be effectively tracked through its SERS spectrum.

Original languageEnglish (US)
Pages (from-to)20833-20842
Number of pages10
JournalJournal of Physical Chemistry C
Issue number37
StatePublished - Sep 22 2016

Bibliographical note

Funding Information:
This work was supported by the NSF Center for Chemical Innovation dedicated to Chemistry at the Space-Time Limit (CHE-1414466). We acknowledge support received from Research Computing and Cyberinfrastructure, a unit of Information Technology Services at Penn State.

Publisher Copyright:
© 2016 American Chemical Society.


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