Structures of Mn clusters

摘要

The geometries of several Mn clusters in the size range Mn_(13)-Mn_(23) 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.