Bonding analysis and stability on alternant B16N16 cage and its dimers.

Bonding analysis is performed on alternant B(16)N(16) cage based on a combined study of DFT with NBO method. The main feature of such analysis is the separation of bonding structure into two components: sigma skeleton and pi bond system. Each component is further decomposed into contributions from various NBOs, thus we obtain the details of bonding interactions of every BN unit. Based on these results, relative stability of four covalent dimers of B(16)N(16) is predicted and this prediction is verified by DFT calculations. So the possibility of forecasting properties of oligomers just from analysis on monomer is highlighted in this way.