Configurations, Electronic Structure and Magnetic Ordering of Small Manganese Clusters

We investigate the configurations, electronic structures, and magnetic ordering of Mn N ( N = 2–13) clusters based on all-electron density functional theory. The Jahn–Teller effect plays an important role in determining the ground state of certain geometries. The magnetic ordering of the Mn N clusters transits from ferromagnetic ordering for the smallest ( N = 2, 3) clusters to a near degeneracy state including ferromagnetic and ferrimagnetic ordering in the vicinity of N = 4–6 and to a clear ferrimagnetic ordering at N = 7 or beyond. N = 6 and 10 are the magic numbers for neutral Mn N ( N = 2–13) clusters.