Structure stability and magnetic properties of Os n B ( n = 11–20) clusters ‡

The structure and magnetic properties of Os n B (n = 11–20) clusters have been systematically investigated by using density functional theory within the generalized gradient approximation (GGA). For each size, the average binding energy per atom, the second-order differences of total energies, the dissociation energies and the formation energies are calculated to analyse the stability of clusters. Os12B, Os15B, Os17B and Os19B clusters are found to be more stable than other clusters. The B atom has little influence on Os n B cluster stability. d electrons exhibit locality compared to s and p electrons in most cases. Os14B cluster has the strongest magnetism among all the clusters, and the local magnetic moment of B atom does little effect to the total magnetic moment.