Configurations, Electronic Structure and Magnetic Ordering of Small Manganese Clusters

We investigate the configurations, electronic structures, and magnetic ordering of MnN (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 MnN 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 MnN (N = 2–13) clusters.