Magnetic transition in Mn n (n=2-8) clusters

TL;DR: Theoretical electronic structure studies on electron clusters have been carried out using a linear-combination-of-atomic-orbitals-molecular-orbital approach within the density functional formalism as mentioned in this paper.

Abstract: Theoretical electronic structure studies on ${\mathrm{Mn}}_{n}$ $(n=2--8)$ clusters have been carried out using a linear-combination-of-atomic-orbitals--molecular-orbital approach within the density-functional formalism It is shown that ${\mathrm{Mn}}_{2}$ and ${\mathrm{Mn}}_{3}$ have energetically close ferromagnetic and antiferromagnetic or frustrated antiferromagnetic solutions ${\mathrm{Mn}}_{4},$ ${\mathrm{Mn}}_{5},$ ${\mathrm{Mn}}_{6},$ ${\mathrm{Mn}}_{7},$ and ${\mathrm{Mn}}_{8}$ are all ferromagnetic with moments of 20, 23, 26, 29, and 32${\ensuremath{\mu}}_{B}$ The appearance of ferromagnetic character is shown to be accompanied by bonding between minority d states The relation between geometry and multiplicity and the possibility of closely spaced multiplet states are discussed