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  1. Home
  3. Tip-enhanced Raman Images Of Realistic Systems Through Ab Initio Modeling.
  1. Home
  3. Tip-enhanced Raman Images Of Realistic Systems Through Ab Initio Modeling.

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Tip-Enhanced Raman Images of Realistic Systems through Ab Initio Modeling.

Krystof Brezina1, Yair Litman2,3, Mariana Rossi1,3

  • 1Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, 22761 Hamburg, Germany.

ACS Nano
|February 9, 2026

View abstract on PubMed

Summary
This summary is machine-generated.

Simulations of tip-enhanced Raman spectroscopy (TERS) must include substrate effects. Ignoring metallic surfaces alters TERS images, impacting vibrational mode analysis and chemical characterization of surface-bound systems.

Keywords:
density-functional theoryfirst-principles calculationsnormal-mode imagingsurface systemstip-enhanced Raman spectroscopy

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Area of Science:

  • Surface science
  • Spectroscopy
  • Computational chemistry

Background:

  • Tip-enhanced Raman spectroscopy (TERS) is vital for chemical and vibrational imaging of surfaces.
  • Current theoretical simulations often neglect substrate interactions, potentially misrepresenting experimental TERS data.
  • Understanding substrate effects is crucial for accurate TERS interpretation.

Purpose of the Study:

  • To develop and apply a new simulation method for TERS that includes substrate periodicity.
  • To investigate the impact of substrate support on TERS images of 2D materials and molecular systems.
  • To elucidate the fundamental principles governing surface interactions in TERS.

Main Methods:

  • Developed a finite-field periodic formulation for first-principles simulation of TERS spectra.
  • Applied the method to simulate TERS images of defective MoS2 monolayers on metallic substrates.
  • Calculated TERS spectra for Mg(II)-porphine on Ag(100) for direct experimental comparison.

    • Main Results:

    • TERS images simulated with cluster models differ significantly from those including substrate periodicity.
    • The new method accurately explains experimental TERS intensity variations for Mg(II)-porphine on Ag(100).
    • Surface interactions disproportionately affect out-of-plane vibrational modes compared to in-plane modes in TERS.

    Conclusions:

    • Accounting for substrate periodicity is essential for accurate theoretical TERS simulations.
    • The developed simulation approach provides crucial insights into TERS spectroscopy and surface interactions.
    • This work offers a valuable tool for interpreting complex TERS data in advanced materials and chemical systems.