Abstract:

Graphene and hexagonal boron nitride (h-BN) are isoelectronic materials. Depite their similar structures, they exhibit stark differences in electrical conductivities. Graphene is an excellent conductivity, while h-BN is an insulator. Based on the quantum chemistry calculations, the electronic structures of model molecules, C₂₄H₁₂ and B₁₂N₁₂H₁₂, have been studied by the topological analysis of electron density, natural bond orbital analysis, nucleus-independent chemical shift, and magnetic induced current density analysis. The study provides theoretical explanations for the conductivity differences between graphene and h-BN. These findings can enhance students' understanding of the fundametal concepts such as isoelectronic species, localization and delocalized π bond.

Key words: Graphene, Hexagonal boron nitride, Electrical conductivity