The growth of small free platinum-cobalt nanoclusters has been modelled through the one-by-one atom deposition technique based on classical Molecular Dynamics. A novel structural motif, reminiscent of two stacked poly-icosahedral pancakes, has been found in close competition with a Marks-decahedron and a face-centred-cubic geometry at around 75 atoms for a cobalt-rich stoichiometry. The results have been confirmed at the density-functional level, which reveals an unexpected stability of this new morphology over a wide range of chemical compositions. Magnetic properties have been also discussed.
A novel structural motif for free CoPt nanoalloys / I. Parsina, C. Dipaola, F. Baletto. - In: NANOSCALE. - ISSN 2040-3364. - 4:4(2012), pp. 1160-1166. [10.1039/c1nr11171j]
A novel structural motif for free CoPt nanoalloys
F. Baletto
2012
Abstract
The growth of small free platinum-cobalt nanoclusters has been modelled through the one-by-one atom deposition technique based on classical Molecular Dynamics. A novel structural motif, reminiscent of two stacked poly-icosahedral pancakes, has been found in close competition with a Marks-decahedron and a face-centred-cubic geometry at around 75 atoms for a cobalt-rich stoichiometry. The results have been confirmed at the density-functional level, which reveals an unexpected stability of this new morphology over a wide range of chemical compositions. Magnetic properties have been also discussed.
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