Configurations and magnetic properties of Mn–B binary clusters

We investigate the structures and magnetic properties of boron-doped manganese clusters using first-principle density functional theory. We arrive at the lowest energy structures for clusters by simultaneously optimizing the cluster geometries, total spins, and relative orientations of individual atomic moments. For Mn_nB (n=2–12) clusters, the theoretical results indicate that the B atom prefers the surface site for all the lowest-energy structures except Mn₁₀B cluster. The doped B atom enhances the stability of pure Mn_n cluster. We also have studied the magnetic behavior of Mn–B clusters in the size range. Based on the analysis of the different magnetic behavior of boron-doped manganese clusters, we have further studied Mn₉B₂ and Mn₈B₃ clusters and it indicates that the doping of non-magnetism B element can induce all the Mn atoms align ferromagnetic coupling. Furthermore, a stable pearl necklace nanowire ([Mn₈B₃]_n→_∞) which retains the ferromagnetic ordering of all the manganese atoms has been predicted. - Highlights: • The doped B atom enhances the stability of pure Mn_n (n=2–12) cluster. • The B can induce all the Mn atoms align ferromagnetic coupling in Mn₈B₃ clusters. • A stable ferromagnetic nanowire ([Mn₈B₃]_n→_∞) has been predicted.