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research article

A universal signature in the melting of metallic nanoparticles

Delgado-Callico, Laia
•
Rossi, Kevin  
•
Pinto-Miles, Raphael
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January 14, 2021
Nanoscale

Predicting when phase changes occur in nanoparticles is fundamental for designing the next generation of devices suitable for catalysis, biomedicine, optics, chemical sensing and electronic circuits. The estimate of the temperature at which metallic nanoparticles become liquid is, however, a challenge and a standard definition is still missing. We discover a universal feature in the distribution of the atomic-pair distances that distinguishes the melting transition of monometallic nanoparticles. We analyse the solid-liquid change of several late-transition metals nanoparticles, i.e. Ni, Cu, Pd, Ag, Au and Pt, through classical molecular dynamics. We consider various initial shapes from 146 to 976 atoms, corresponding to the 1.5-4.1 nm size range, placing the nanoparticles in either a vacuum or embedded in a homogeneous environment, simulated by an implicit force-field. Regardless of the material, its initial shape, size and environment, the second peak in the pair-distance distribution function, expected at the bulk lattice distance, disappears when the nanoparticle melts. As the pair-distance distribution is a measurable quantity, the proposed criterion holds for both numerical and experimental investigations. For a more straightforward calculus of the melting temperature, we demonstrate that the cross-entropy between a reference solid pair-distance distribution function and the one of nanoparticles at increasing temperatures present a quasi-first order transition at the phase-change temperature.

  • Details
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Type
research article
DOI
10.1039/d0nr06850k
Web of Science ID

WOS:000610368100060

Author(s)
Delgado-Callico, Laia
Rossi, Kevin  
Pinto-Miles, Raphael
Salzbrenner, Pascal
Baletto, Francesca
Date Issued

2021-01-14

Publisher

ROYAL SOC CHEMISTRY

Published in
Nanoscale
Volume

13

Issue

2

Start page

1172

End page

1180

Subjects

Chemistry, Multidisciplinary

•

Nanoscience & Nanotechnology

•

Materials Science, Multidisciplinary

•

Physics, Applied

•

Chemistry

•

Science & Technology - Other Topics

•

Materials Science

•

Physics

•

structural transitions

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gold nanoparticles

•

diffraction

•

liquid

•

point

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temperature

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nanoclusters

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clusters

•

energy

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LNCE  
Available on Infoscience
March 26, 2021
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/176609
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