Based on first-principles calculations, the structural stability and magnetic variety of Pt13 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 Pt13 decreases due to the stabilisation of less coordinated isomers, with the majority of clusters characterised by a total magnetisation of 2μB, 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.

Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeolite / C. Di Paola, L. Pavan, R. D'Agosta, F. Baletto. - In: NANOSCALE. - ISSN 2040-3364. - 9:40(2017), pp. 15658-15665. [10.1039/c7nr03533k]

Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeolite

F. Baletto
2017

Abstract

Based on first-principles calculations, the structural stability and magnetic variety of Pt13 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 Pt13 decreases due to the stabilisation of less coordinated isomers, with the majority of clusters characterised by a total magnetisation of 2μB, 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.
Settore FIS/03 - Fisica della Materia
Article (author)
File in questo prodotto:
File Dimensione Formato  
Nanoscale_9_15658.pdf

accesso riservato

Tipologia: Publisher's version/PDF
Dimensione 1.96 MB
Formato Adobe PDF
1.96 MB Adobe PDF   Visualizza/Apri   Richiedi una copia
1503.09036.pdf

accesso aperto

Tipologia: Pre-print (manoscritto inviato all'editore)
Dimensione 2.12 MB
Formato Adobe PDF
2.12 MB Adobe PDF Visualizza/Apri
Pubblicazioni consigliate

Caricamento pubblicazioni consigliate

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/865342
Citazioni
  • ???jsp.display-item.citation.pmc??? 2
  • Scopus 9
  • ???jsp.display-item.citation.isi??? 10
social impact