期刊
JOURNAL OF MATERIALS CHEMISTRY C
卷 8, 期 7, 页码 2533-2541出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9tc04013g
关键词
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资金
- CONACyT [291062]
- DGAPA-UNAM [IN113116]
- TOUCAN [EP/J010812/1]
- EPSRC Critical Mass Grant [EP/J010812/1]
- Royal Society [RG 120207]
- TYC
- EPSRC [EP/J010812/1] Funding Source: UKRI
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.
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