4.7 Article

QM/Classical Modeling of Surface Enhanced Raman Scattering Based on Atomistic Electromagnetic Models

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AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.3c00177

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We propose quantum mechanics/frequency dependent fluctuating charge (QM/ω FQ) and fluctuating dipoles (QM/ω FQFμ) multiscale approaches for modeling surface-enhanced Raman scattering spectra of molecular systems adsorbed on plasmonic nanostructures. These methods utilize classical physics to describe the plasmonic properties of noble metal nanostructures and graphene-based materials, with the inclusion of an ad-hoc correction for quantum tunneling. Selected test cases demonstrate the robustness and reliability of both QM/ω FQ and QM/ω FQFμ approaches, as their computed results agree with available experiments.
We present quantum mechanics (QM)/frequency dependentfluctuatingcharge (QM/omega FQ) and fluctuating dipoles (QM/omega FQF mu)multiscale approaches to model surface-enhanced Raman scattering spectraof molecular systems adsorbed on plasmonic nanostructures. The methodsare based on a QM/classical partitioning of the system, where theplasmonic substrate is treated by means of the atomistic electromagneticmodels omega FQ and omega FQF mu, which are able to describein a unique fashion and at the same level of accuracy the plasmonicproperties of noble metal nanostructures and graphene-based materials.Such methods are based on classical physics, i.e. Drude conductiontheory, classical electrodynamics, and atomistic polarizability toaccount for interband transitions, by also including an ad-hoc phenomenologicalcorrection to describe quantum tunneling. QM/omega FQ and QM/omega FQF mu are thus applied to selected test cases, for which computed resultsare compared with available experiments, showing the robustness andreliability of both approaches.

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