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

Omar Lopez-Estrada, Emilio Orgaz, Francesca Chiara Maria Baletto

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


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.
Original languageEnglish
Pages (from-to)2533-2541
Number of pages9
JournalJournal of Materials Chemistry C
Issue number7
Publication statusPublished - 21 Feb 2020


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