Formation and atomic structures of BnNn (n=24-60) clusters studied by mass spectrometry, high-resolution electron microscopy and molecular orbital calculations

摘要

Boron nitride (BN) nanocage clusters (BnNn: n = 24-60) were synthesized by arc-melting method and detected by mass spectrometry and high-resolution electron microscopy. Endohedral boron nitride clusters Y@BnNn would also be formed. The BN clusters consist of 4-, 6- and 8-membered BN rings satisfying the isolated tetragonal rule, which was optimized by molecular orbital calculations. The electronic structure showed that bandgap energies increase with increase of cluster size. (C) 2004 Elsevier B.V. All rights reserved.