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Título: | Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeolite |
Autor: | Di Paola, Cono; Pavan, Luca; D'Agosta, Roberto CSIC ORCID; Baletto, Francesca | Fecha de publicación: | 2017 | Editor: | Royal Society of Chemistry (UK) | Citación: | Nanoscale 9(40): 15658-15665 (2017) | Resumen: | Based on first-principles calculations, the structural stability and magnetic variety of Pt 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 Waals dispersion forces the opening of the gas phase global minimum moves towards a new L-shaped cubic wire, otherwise unstable. The total magnetisation of the encapsulated Pt decreases due to the stabilisation of less coordinated isomers, with the majority of clusters characterised by a total magnetisation of 2μ, while the majority of free clusters exhibit a threefold value. This analysis allows the understanding of the magnetic behaviour observed in recent experiments through the variety of the isomers which can be accommodated in the zeolite pore. | Versión del editor: | https://doi.org/10.1039/c7nr03533k | URI: | http://hdl.handle.net/10261/177276 | DOI: | 10.1039/c7nr03533k | Identificadores: | doi: 10.1039/c7nr03533k e-issn: 2040-3372 issn: 2040-3364 |
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