Theoretical Study on the Conductivity Differences between Graphene and Hexagonal Boron Nitride
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.
万方数据
维普
