Jump to main content
Jump to site search

Issue 40, 2017
Previous Article Next Article

Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeolite

Author affiliations

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.

Graphical abstract: Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeolite

Back to tab navigation

Supplementary files

Publication details

The article was received on 17 May 2017, accepted on 17 Sep 2017 and first published on 19 Sep 2017


Article type: Paper
DOI: 10.1039/C7NR03533K
Citation: Nanoscale, 2017,9, 15658-15665
  •   Request permissions

    Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeolite

    C. Di Paola, L. Pavan, R. D'Agosta and F. Baletto, Nanoscale, 2017, 9, 15658
    DOI: 10.1039/C7NR03533K

Search articles by author

Spotlight

Advertisements