Melting of large Pt@MgO(1 0 0) icosahedra. (2nd March 2017)

• Record Type: Journal Article
• Authors: Rossi, K; Ellaby, T; Paz-Borbón, L O; Atanasov, I; Pavan, L; Baletto, F
• Is Part Of: Journal of physics. Volume 29:Number 14(2017)
• Publication Date: 2017-03-02
• Subjects: Pt nanoparticles -- metal/oxide interaction -- melting -- molecular dynamics; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/aa5a1d
• Languages: English
• ISSNs: 0953-8984

Abstract

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 . B24 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.