title: Melting of large Pt@MgO(1 0 0) icosahedra.
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.
authors.affiliation: Physics Department, School of Natural and Mathematical Sciences, King's College London, Strand Campus, London, WC2R 2LS, United Kingdom.
authors.forename: K
authors.initials: K
authors.lastname: Rossi
authors.forename: T
authors.initials: T
authors.lastname: Ellaby
authors.forename: L O
authors.initials: LO
authors.lastname: Paz-Borbón
authors.forename: I
authors.initials: I
authors.lastname: Atanasov
authors.forename: L
authors.initials: L
authors.lastname: Pavan
authors.forename: F
authors.initials: F
authors.lastname: Baletto