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Structural evolution in gold nanoparticles using artificial neural network based interatomic potentials.

Shweta Jindal1, Satya S Bulusu1

  • 1Discipline of Chemistry, Indian Institute of Technology Indore, Simrol, Indore 453552, India.

The Journal of Chemical Physics
|April 24, 2020
PubMed
Summary
This summary is machine-generated.

Relativistic effects influence gold nanoparticle structures. Larger gold clusters exhibit a preference for distorted symmetric cores with amorphous outer layers, deviating from perfect symmetry.

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Area of Science:

  • Computational materials science
  • Atomic and molecular physics
  • Nanotechnology

Background:

  • Relativistic effects significantly alter gold's chemical and physical properties compared to other metals.
  • Gold's unique behavior means it does not necessitate perfectly symmetrical structures for stability.

Purpose of the Study:

  • To investigate the structural evolution of gold clusters into nanoparticles.
  • To identify stable structural configurations across various cluster sizes.
  • To understand the transition from amorphous to symmetric structures as gold nanoparticles grow.

Main Methods:

  • Utilized an artificial neural network interatomic potential trained on quantum mechanical data.
  • Explored the potential energy surface for "magic" number gold clusters (Au309, Au561, Au923).
  • Analyzed the stability of symmetric versus distorted symmetric core structures with amorphous outer layers.

Main Results:

  • Identified distorted symmetric cores with amorphous atomic layers as more stable for medium-sized gold clusters.
  • Discovered new potential magic numbers (Au160, Au327, Au571) exhibiting stable symmetric cores.
  • Observed a trend towards more symmetric core structures in larger nanoparticles (Au923, <3.3 nm).

Conclusions:

  • Gold nanoparticle stability is governed by a transition from amorphous layers to increasingly symmetric cores with size.
  • The findings challenge the assumption of complete symmetry in stable gold nanostructures.
  • New magic numbers and structural evolution pathways for gold nanoparticles have been elucidated.