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Related Experiment Videos

Structure and Thermodynamics of Metal Clusters on Atomically Smooth Substrates.

M Eckhoff1, D Schebarchov1, D J Wales1

  • 1University Chemical Laboratories , Lensfield Road, Cambridge CB2 1EW, United Kindom.

The Journal of Physical Chemistry Letters
|October 19, 2017
PubMed
Summary

The structure of nickel (Ni) and copper (Cu) nanoparticles is influenced by van der Waals surfaces. Surface properties like stickiness and microstructure control nanoparticle shape, defects, and transitions.

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Area of Science:

  • Materials Science
  • Surface Science
  • Computational Chemistry

Background:

  • Nanoparticle structure and behavior are critical for catalysis and materials applications.
  • Understanding how substrates influence supported nanoparticles is essential for designing advanced materials.

Purpose of the Study:

  • To investigate the structural properties of nickel (Ni) and copper (Cu) clusters on van der Waals surfaces.
  • To determine how surface properties, such as stickiness and microstructure, affect nanoparticle morphology and stability.

Main Methods:

  • Simulations of NiN and CuN clusters (N = 55, 147) on various van der Waals surfaces.
  • Mapping global minima using surface stickiness (γ) and surface microstructure as parameters.
  • Thermodynamic analysis to identify solid-solid transitions in cluster morphology.

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Main Results:

  • Surface microstructure templating influences cluster crystal plane orientation and defect formation (stacking faults, twin boundaries, five-fold disclinations).
  • Adjusting substrate lattice can stabilize hexagonal close-packed (HCP) order.
  • Substrate-dependent solid-solid transitions in nanoparticle morphology were observed, with tunable and re-entrant behavior.

Conclusions:

  • Supporting surfaces significantly influence the equilibrium structure and behavior of nanoparticles.
  • Surface engineering offers a route to control nanoparticle morphology, stability, and phase transitions.