Simulating Structure, Magnetism andElectronic Properties of Monoatomic, Binaryand Ternary Transition Metal Nanoclusters

摘要

Based on large-scale molecular dynamics and density functional theory calculations, we provide some insight into morphological, magnetic and electronic changesof monoatomic (Fe), binary (Fe-Pt) and ternary (Ni-Mn-Ga) transition metal clusters withthe size of the clusters. For Fe, the magnetic order is shown to influence the cluster growthand to stabilize the bcc like structure already for small cluster sizes. For Fe-Pt clusters up toa few nm in size, multiply-twinned structures are more favorable than the Ll o phase. For nottoo big ternary Ni-Mn-Ga clusters, the martensitic tendency of cubic to tetragonaltransformation is like in Fe-Pt hindered by surface effects, while the bigger clusters developa bulk-like tetragonal transformation.