Simulating Structure, Magnetism and Electronic Properties of Monoatomic, Binary and Ternary Transition Metal Nanoclusters

Based on large‐scale molecular dynamics and density functional theory calculations, we provide some insight into morphological, magnetic and electronic changes of monoatomic (Fe), binary (Fe‐Pt) and ternary (Ni‐Mn‐Ga) transition metal clusters with the size of the clusters. For Fe, the magnetic order is shown to influence the cluster growth and to stabilize the bcc like structure already for small cluster sizes. For Fe‐Pt clusters up to a few nm in size, multiply‐twinned structures are more favorable than the L10 phase. For not too big ternary Ni‐Mn‐Ga clusters, the martensitic tendency of cubic to tetragonal transformation is like in Fe‐Pt hindered by surface effects, while the bigger clusters develop a bulk‐like tetragonal transformation.