caa a22 4500 445866020 CHVBK 20180317145458.0 cr unu---uuuuu 170323e20110701xx s 000 0 eng 10.1140/epjd/e2011-10559-8 doi (NATIONALLICENCE)springer-10.1140/epjd/e2011-10559-8 First-principles calculations of the structural, electronic and magnetic properties of BnN20−n (n [Elektronische Daten] 6−18) clusters [J. Li, Y. Mu, J. Wan, F. Song, M. Han, G. Wang] The structures of B n N20−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 n N20−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. EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg, 2011 Li J. National Laboratory of Solid State Microstructures, Nanjing University, 210093, Nanjing, P.R. China aut Mu Y. National Laboratory of Solid State Microstructures, Nanjing University, 210093, Nanjing, P.R. China aut Wan J. National Laboratory of Solid State Microstructures, Nanjing University, 210093, Nanjing, P.R. China aut Song F. National Laboratory of Solid State Microstructures, Nanjing University, 210093, Nanjing, P.R. China aut Han M. National Laboratory of Solid State Microstructures, Nanjing University, 210093, Nanjing, P.R. China aut Wang G. National Laboratory of Solid State Microstructures, Nanjing University, 210093, Nanjing, P.R. China aut The European Physical Journal D Springer-Verlag 63/2(2011-07-01), 201-207 1434-6060 63:2<201 2011 63 10053 https://doi.org/10.1140/epjd/e2011-10559-8 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1140/epjd/e2011-10559-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Li J. National Laboratory of Solid State Microstructures, Nanjing University, 210093, Nanjing, P.R. China aut NATIONALLICENCE 700 1- Mu Y. National Laboratory of Solid State Microstructures, Nanjing University, 210093, Nanjing, P.R. China aut NATIONALLICENCE 700 1- Wan J. National Laboratory of Solid State Microstructures, Nanjing University, 210093, Nanjing, P.R. China aut NATIONALLICENCE 700 1- Song F. National Laboratory of Solid State Microstructures, Nanjing University, 210093, Nanjing, P.R. China aut NATIONALLICENCE 700 1- Han M. National Laboratory of Solid State Microstructures, Nanjing University, 210093, Nanjing, P.R. China aut NATIONALLICENCE 700 1- Wang G. National Laboratory of Solid State Microstructures, Nanjing University, 210093, Nanjing, P.R. China aut NATIONALLICENCE 773 0- The European Physical Journal D Springer-Verlag 63/2(2011-07-01), 201-207 1434-6060 63:2<201 2011 63 10053 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer