Structure, electronic properties, and magnetic transition in manganese clusters

Abstract

We systematically investigate the structural, electronic, and magnetic properties of ${\mathrm{Mn}}_{n}$ clusters $(n=2--20)$ within the ab initio pseudopotential plane wave method using generalized gradient approximation for the exchange-correlation energy. A new kind of icosahedral structural growth has been predicted in the intermediate size range. Calculated magnetic moments show an excellent agreement with the Stern-Gerlach experiment. A transition from ferromagnetic to ferrimagnetic Mn-Mn coupling takes place at $n=5$ and the ferrimagnetic states continue to be the ground states for the entire size range. Possible presence of multiple isomers in the experimental beam has been argued. No signature of nonmetal to metal transition is observed in this size range and the coordination dependence of $d$-electron localization is discussed.