17 Citations (Scopus)
339 Downloads (Pure)

Abstract

On the basis of ab initio calculations, we present a new parametrisation of the Vervisch-Mottet-Goniakowski (VMG) potential (Vervisch et al 2002 Phys. Rev. B 24 245411) for modelling the oxide-metal interaction. Applying this model to mimic the finite temperature behaviour of large platinum icosahedra deposited on the pristine MgO(1 0 0), we find the nanoparticle undergoes two solid-solid transitions. At 650 K the 'squarisation' of the interface layer, while a full reshaping towards a fcc architecture takes place above 950 K. In between, a quite long-lived intermediate state with a (1 0 0) interface but with an icosahedral cap is observed. Our approach reproduces experimental observations, including wetting behaviour and the lack of surface diffusion.

Original languageEnglish
Article number145402
JournalJournal of Physics: Condensed Matter
Volume29
Issue number14
DOIs
Publication statusPublished - 2 Mar 2017

Keywords

  • melting
  • metal/oxide interaction
  • molecular dynamics
  • Pt nanoparticles

Fingerprint

Dive into the research topics of 'Melting of large Pt@MgO(1 0 0) icosahedra'. Together they form a unique fingerprint.

Cite this