On the basis of ab initio calculations, we present a new parametrisation of the VervischMottet- 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.

Melting of large Pt@MgO(100) icosahedra / K. Rossi, T. Ellaby, L. Paz-Borbón, I. Atanasov, L. Pavan, F. Baletto. - In: JOURNAL OF PHYSICS. CONDENSED MATTER. - ISSN 0953-8984. - 29:14(2017), pp. 145402.1-145402.7. [10.1088/1361-648X/aa5a1d]

Melting of large Pt@MgO(100) icosahedra

F. Baletto
Ultimo
2017

Abstract

On the basis of ab initio calculations, we present a new parametrisation of the VervischMottet- 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.
Pt nanoparticles; metal/oxide interaction; melting; molecular dynamics
Settore FIS/03 - Fisica della Materia
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/865338
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