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Evaluating the Internal Structure of Core-Shell Nanoparticles Using X-ray Photoelectron Intensities and Simulated

M Chudzicki1, W S M Werner1, A G Shard2

  • 1Technische Universität Wien, Institut für Angewandte Physik, Wiedner Hauptstraße 8-10, A-1040 Vienna, Austria.

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Summary
This summary is machine-generated.

The updated Simulation of Electron Spectra for Surface Analysis (SESSA) database accurately models core-shell nanoparticle structures. Its new geometry engine enhances simulations for X-ray photoelectron spectroscopy (XPS) and Auger-electron spectroscopy.

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Area of Science:

  • Surface Science
  • Materials Characterization
  • Computational Modeling

Background:

  • The Simulation of Electron Spectra for Surface Analysis (SESSA) database is crucial for interpreting surface analysis data.
  • Accurate modeling of nanoparticle morphology is essential for understanding their properties.

Purpose of the Study:

  • To enhance the SESSA database with a new geometry engine for simulating various nanoparticle morphologies.
  • To validate SESSA simulations against experimental data and established models for core-shell nanoparticles.

Main Methods:

  • Implementation of a new geometry engine in SESSA to simulate Auger-electron and X-ray photoelectron spectra.
  • Comparison of shell thickness estimations from Shard's method and SESSA simulations for core-shell nanoparticles.
  • Analysis of experimental spectra from functionalized gold nanoparticles using SESSA 2.0.

Main Results:

  • SESSA simulations showed good agreement with Shard's method for shell thickness when elastic scattering is negligible.
  • Elastic scattering effects can introduce up to 25% uncertainty in thickness estimations.
  • SESSA 2.0 accurately reproduced experimental spectra, including peak intensities and spectral shape, for gold nanoparticles.

Conclusions:

  • The single-sphere model in SESSA is effective for estimating core-shell nanoparticle shell thicknesses based on peak intensities.
  • More advanced modeling is required within SESSA to accurately capture the inelastic background in spectra.
  • The enhanced SESSA database provides a reliable tool for simulating and analyzing nanoparticle surface spectra.