Eur. Phys. J. D 63, 201-207 (2011)
https://doi.org/10.1140/epjd/e2011-10559-8

Regular Article

First-principles calculations of the structural, electronic and magnetic properties of B_nN_20−n (n = 6−18) clusters

¹ National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, P.R. China
² Department of Physics, Qujing normal university, Qujing 655000, Yunnan, P.R. China

^a e-mail: ghwang@nju.edu.cn

Received: 4 October 2010
Received in final form: 12 January 2011
Published online: 17 June 2011

Abstract

The structures of B_nN_20 − 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 1.999μ_B respectively, are found in five B_nN_20−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.