Theoretical Study on Structures of Graphite-Like Boron-Nitride Clusters

Abstract

A novel set of graphite-like structures of B_mN_n (m + n £ 54, m = n or m = n + 1) clusters are obtained. The size of those particularly stable clusters increases with the regular interval of 3, 3 and 2. The structures of those particularly stable clusters mainly adopt two stacking modes of hexagons. This packing motif and the increasing interval are helpful to understand and predict the stable structures of the larger size of graphite-like boron-nitride clusters.