The relationships between atomic charges and magnetic response properties reflects conductivity of BN nanotubes

Abstract

In this work, the potential relation between magnetic response properties (isotropic shielding (σiso) and total atomic magnetizabilities, Χ(Ω)) with QTAIM atomic charges of boron and nitrogen atoms in (4,4), (5,3) and (7,0) single-walled boron nitride nanotubes (SWBNNTs) are investigated at DFT B3LYP/ 6-31G(d) level of theory using periodic boundary condition (PBC) approach. The results show that a liner correlation exists between atomic charges of B and N in (4,4) and (5,3) BNNTs and the isotropic shielding. The results show a solid correlation between chemical shielding and total-atomic magnetizabilities, Χ(Ω) in (4,4) BNNT with the lowest conductivity.