The nature of interlayer interaction of the benzene dimers and their carbons substituted by boron and nitrogen atoms

In order to explore the nature of the interlayer interaction for benzene dimers and their carbons substituted by boron and nitrogen atoms, the structures of dimers were optimized at the MP2/AUG-CC-pVTZ level, and the interaction energies were calculated employing the CCSD (T)/CBS, and the energy component analysis was carried out at the SAPT2 +/AUG-CC-pVDZ level of theory. The calculation results show that the stable configuration changes from the parallel-displaced (PD) dimers of benzene (C₆H₆), 1-nitro-2-borazine (BNC₄H₆), 1, 3-diaza-2, 4-diboron (B₂N₂C₂H₆) to the sandwich (S) of the borazine (B₃N₃H₆) dimer. Moreover, the stacking types of the stable configurations of C₆H₆ and B₃N₃H₆ dimers are consistent with those of the graphene (GE) and the hexagonal boron nitride (h-BN) 2D interlayer materials, respectively. After the carbons of benzene dimers substituted by boron and nitrogen, the interaction energies have been increased, especially BNC₄H₆ and B₂N₂C₂H₆ dimers are most obviously. The stable configurations of dimers in the studied system are dominated by dispersion energy, followed by electrostatic energy, and the induction term are relatively inconspicuous. But it's worth noting that the electrostatic energy contributed to total attractive energy has increased after boron and nitrogen substituting for the carbon of benzene dimer. (authors)