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.