Lithium-doped (4,4) Boron nitride nanotube: Density functional theory study of N and B nuclear magnetic shielding and electric field gradient tensors

Abstract

First principle values of nuclear magnetic shieldings and nuclear quadrupole coupling constants of B and N nuclei via density functional theory (DFT) were calculated for a hydrogen-capped (4,4) single-walled boron nitride nanotube (BNNT) (raw model) and a lithium-doped derivative of it (Li-doped model). The models were first fully relaxed and then the C Q and nuclear magnetic shielding tensor calculations were accomplished. Probing the results shows a heterogeneous electrostatic environment along the nanotube length with different layers. The disparity of results among this work and the other similar calculations is blatant .The computations were fully implemented by Gaussian 98 Software package.