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Issue 7, 2020
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Interdependence of shape and magnetic properties in Al-nanoparticles doped with Ni and Pt

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Abstract

By means of ab initio calculations, including spin-restricted Born–Oppenheimer molecular dynamics at finite vibrational temperature, we investigate the magnetic behaviour of Al, AlNi and AlPt nanoparticles of 19 atoms. Starting from a poly-icosahedron, we observe that the 5-fold symmetry axis is usually preserved at 100 K, but a few dynamical structural transformations take place towards three new architectures characterized by a different piling of the pentagon rings around the 5-fold axis. Other shapes, such as the interplay of an octahedron to an icosahedron, could be detected although less frequently. Notwithstanding a ferromagnetic behaviour is observed independently of shapes and chemical compositions, a depletion of the total magnetisation occurs when the surface is delimited by (100) facets, or by distorted (100) facets, associated with the appearance of an antiferromagnetic ordering.

Graphical abstract: Interdependence of shape and magnetic properties in Al-nanoparticles doped with Ni and Pt

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Article information


Submitted
23 Jul 2019
Accepted
02 Jan 2020
First published
02 Jan 2020

J. Mater. Chem. C, 2020,8, 2533-2541
Article type
Paper

Interdependence of shape and magnetic properties in Al-nanoparticles doped with Ni and Pt

O. López-Estrada, E. Orgaz and F. Baletto, J. Mater. Chem. C, 2020, 8, 2533
DOI: 10.1039/C9TC04013G

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