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

Abstract

Boron nitride (BN) nanocage clusters (B n N n : n=24–60) were synthesized by arc-melting method and detected by mass spectrometry and high-resolution electron microscopy. Endohedral boron nitride clusters Y@B n N n 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.