Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeolite

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Abstract

Based on first-principles calculations, the structural stability and magnetic variety of Pt13 nanoparticles encapsulated in a NaY zeolite were investigated. Among 50 stable isomers in the gas phase, due to geometrical constraints, only 1/3 of those clusters can be inserted in the zeolite pores. Based on first-principles calculations, the structural stability and magnetic variety of Pt$_{13}$ nanoparticles encapsulated in a NaY zeolite are investigated. Among 50 stable isomers in the gas phase, due to geometrical constraints, only about 1/3 of those clusters can be inserted in the zeolite pores. Severe structural rearrangements occur depending on whether the solid angle at the Pt vertex bound to the super-cage is larger than 2 sr (i.e., icosahedron). The most relevant example is the structural instability of the icosahedron and, when including van der Walls dispersion forces the opening of the gas phase global minimum towards a new L-shaped cubic wire, otherwise unstable. The total magnetisation of the encapsulated Pt$_{13}$ decreases due to the stabilisation of less coordinated isomers, with the majority of clusters characterised by a total magnetisation of 2 $\mu_B$, while the majority of free clusters exhibits a threefold value. This analysis allows understanding the magnetic behaviour observed in recent experiments through the variety of the isomers which can be accommodated in the zeolite pore.
Original languageEnglish
Pages (from-to)15658-15665
Number of pages8
JournalNanoscale
Volume9
Issue number40
Early online date19 Sept 2017
DOIs
Publication statusPublished - 28 Oct 2017

Keywords

  • magnetism, Pt, nanoparticle, zeolite

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