Melting of large Pt@MgO(1 0 0) icosahedra

TY - JOUR

T1 - Melting of large Pt@MgO(1 0 0) icosahedra

AU - Rossi, K.

AU - Ellaby, T.

AU - Paz-Borbón, L. O.

AU - Atanasov, I.

AU - Pavan, L.

AU - Baletto, F.

PY - 2017/3/2

Y1 - 2017/3/2

N2 - 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.

AB - 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.

KW - melting

KW - metal/oxide interaction

KW - molecular dynamics

KW - Pt nanoparticles

UR - http://www.scopus.com/inward/record.url?scp=85014933842&partnerID=8YFLogxK

U2 - 10.1088/1361-648X/aa5a1d

DO - 10.1088/1361-648X/aa5a1d

M3 - Article

AN - SCOPUS:85014933842

SN - 0953-8984

VL - 29

JO - Journal of Physics: Condensed Matter

JF - Journal of Physics: Condensed Matter

IS - 14

M1 - 145402

ER -