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Updated: May 31, 2026

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A combined density functional and x-ray diffraction study of Pt nanoparticle structure.

Matthew Welborn1, Wenjie Tang, Jihoon Ryu

  • 1Department of Chemistry and Biochemistry, The University of Texas at Austin, Austin, Texas 78712-0165, USA.

The Journal of Chemical Physics
|July 13, 2011
PubMed
Summary

Ligand-capped platinum nanoparticles (Pt NPs) exhibit more disorder than dendrimer encapsulated NPs (DENs). Ligand-induced disorder in Pt NPs is attributed to surface relaxation, not crystal structure changes.

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Area of Science:

  • Materials Science
  • Nanotechnology
  • Computational Chemistry

Background:

  • Platinum nanoparticles (Pt NPs) are crucial in catalysis.
  • Understanding Pt NP structure, especially at the nanoscale (1.7 nm), is vital for optimizing their performance.
  • Capping ligands can influence NP structure and properties, but their precise effect remains an area of investigation.

Purpose of the Study:

  • To elucidate the atomic structure of 1.7 nm Pt NPs.
  • To compare the structural differences between ligand-capped Pt NPs and dendrimer encapsulated NPs (DENs).
  • To determine the nature of disorder induced by capping ligands.

Main Methods:

  • X-ray diffraction (XRD) measurements, including pair distribution function (PDF) analysis.
  • Density functional theory (DFT) calculations.
  • Hybrid reverse Monte Carlo (RMC) simulations integrating DFT and embedded atom potentials.

Main Results:

  • Ligand-capped Pt NPs (thiol or amine) showed greater structural disorder compared to DENs.
  • The structure of DENs was found to be most consistent with a face-centered cubic (FCC) lattice of truncated octahedral shape.
  • Ligand-induced disorder was identified as surface relaxation of the Pt NPs, rather than bulk crystal structure disorder.

Conclusions:

  • The study provides detailed structural insights into nanoscale Pt NPs.
  • Capping ligands induce surface relaxation, affecting the overall structure of Pt NPs.
  • DENs offer a more ordered Pt NP structure compared to ligand-capped counterparts.