First-principles calculations of the structural, electronic and magnetic properties of B

The structures of BnN20 − n (n = 6−18), the clusters of boron nitride, are investigated by the density functional theory calculations. The structures of the obtained low-lying isomers can be described by the following six prototypes: single ring, double ring, three-ring, graphitic-like sheet, fullerene and others. B10N10 is demonstrated to be the most stable cluster against the nonstoichiometric ones. Nonzero magnetic moments, 1.999, 1.998, 2.000, 3.999 and 1.999μB respectively, are found in five BnN20−n (n = 6, 7, 11, 12, 13) clusters. Further analysis indicates that the magnetic moment of the B6N14 cluster is mainly originated from the N atoms, while those of others are from the B atoms. The magnetic moment are finally attributed to the interesting issues of the 2p electrons due to the breaking of local symmetries, the change of coordination number, charge distribution and orbital hybridization