Structures of Mn clusters

[摘要] The geometries of several Mn clusters in the size range Mn₁₃â€�?�Mn₂₃ are studied via the generalized gradient approximation to density functional theory. For the 13- and 19-atom clusters, the icosahedral structures are found to be most stable, while for the 15-atom cluster, the bcc structure is more favoured. The clusters show ferrimagnetic spin configurations.

[学科分类] 材料工程

[关键词] Clusters;magnetism.