Intermolecular interaction characteristics of the Boron‐nitrogen rings, and with hexagonal boron nitride: A special molecular adsorption and weak interaction

Abstract

AbstractWith the discovery of cyclo[18]carbon, related theoretical research has become a very hot topic. Due to its unique molecular structure, many derivatives have been derived, especially its isoelectronic molecule cyclo B9N9. This work focused on the interaction between cyclo B9N9 molecules and explored the nature of their interaction. The interaction of the dimer of cyclo B9N9 was studied, quantum chemical calculation and wave function analysis were carried out, and compared with cyclo[18]carbon to find its commonness. It showed that the interaction between the cyclo B9N9 dimers is a weak electron generating stacking interaction. In addition, the adsorption of cyclo B9N9 was studied, and the interaction of graphene analogues hexagonal boron nitride (h‐BN). Through calculation and analysis, it was found that the adsorption of cyclo B9N9 was much stronger than that of cyclo[18]carbon. In another sense, the π–π stacking interaction of boron nitrogen structure is stronger than that of carbon. To further validate this commonality, B6N6 was selected for the same calculation, and similar conclusions were obtained. It was also found that the more Boron nitrogen (BN), the stronger the stacking interaction.