We present a multiscale quantum mechanics (QM)/classical approach to model surface-enhanced IR absorption (SEIRA) spectra of molecules near plasmonic nanostructures. The frequency-dependent ωFQ and ωFQFμ models describe the plasmonic properties of graphene-based and noble metal nanostructures. Computed SEIRA spectra are compared to calculated SE Raman Scattering (SERS) signals and experimental data.
Atomistic multiscale modeling of surface-enhanced IR absorption
Sodomaco S.;Lafiosca P.;Giovannini T.;Cappelli C.
2025
Abstract
We present a multiscale quantum mechanics (QM)/classical approach to model surface-enhanced IR absorption (SEIRA) spectra of molecules near plasmonic nanostructures. The frequency-dependent ωFQ and ωFQFμ models describe the plasmonic properties of graphene-based and noble metal nanostructures. Computed SEIRA spectra are compared to calculated SE Raman Scattering (SERS) signals and experimental data.File in questo prodotto:
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