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Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeolite

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Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeolite. / Di Paola, Cono; Pavan, Luca; D'Agosta, Roberto; Baletto, Francesca .

In: Nanoscale, Vol. 9, No. 40, 28.10.2017, p. 15658-15665.

Research output: Contribution to journalArticle

Harvard

Di Paola, C, Pavan, L, D'Agosta, R & Baletto, F 2017, 'Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeolite', Nanoscale, vol. 9, no. 40, pp. 15658-15665. https://doi.org/10.1039/C7NR03533K

APA

Di Paola, C., Pavan, L., D'Agosta, R., & Baletto, F. (2017). Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeolite. Nanoscale, 9(40), 15658-15665. https://doi.org/10.1039/C7NR03533K

Vancouver

Di Paola C, Pavan L, D'Agosta R, Baletto F. Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeolite. Nanoscale. 2017 Oct 28;9(40):15658-15665. https://doi.org/10.1039/C7NR03533K

Author

Di Paola, Cono ; Pavan, Luca ; D'Agosta, Roberto ; Baletto, Francesca . / Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeolite. In: Nanoscale. 2017 ; Vol. 9, No. 40. pp. 15658-15665.

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@article{a37eb70de8514c6eacf32b394a658d35,
title = "Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeolite",
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.",
keywords = "magnetism, Pt, nanoparticle, zeolite",
author = "{Di Paola}, Cono and Luca Pavan and Roberto D'Agosta and Francesca Baletto",
year = "2017",
month = oct,
day = "28",
doi = "10.1039/C7NR03533K",
language = "English",
volume = "9",
pages = "15658--15665",
journal = "Nanoscale",
issn = "2040-3364",
publisher = "Royal Society of Chemistry",
number = "40",

}

RIS (suitable for import to EndNote) Download

TY - JOUR

T1 - Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeolite

AU - Di Paola, Cono

AU - Pavan, Luca

AU - D'Agosta, Roberto

AU - Baletto, Francesca

PY - 2017/10/28

Y1 - 2017/10/28

N2 - 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.

AB - 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.

KW - magnetism, Pt, nanoparticle, zeolite

U2 - 10.1039/C7NR03533K

DO - 10.1039/C7NR03533K

M3 - Article

VL - 9

SP - 15658

EP - 15665

JO - Nanoscale

JF - Nanoscale

SN - 2040-3364

IS - 40

ER -

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