The C-, Si-, Ge-Doped (6,3) Chiral BNNTs: A Computational Study

Abstract

Abstract Electronic structure properties including bond lengths, bond angles, dipole moments (μ), energies, band gaps, nuclear magnetic resonance (NMR) parameters of the isotropic and anisotropic chemical shielding parameters for the sites of various atoms were calculated using density functional theory for C-, Si-, and Ge-doped (6,3) chiral BNNTs. The calculations indicated that average bond lengths were as follows: Ge–N>Si–N>C–N and Ge–B>Si–B>C–B. The dipole moments for C-, Si-, and Ge-doped (6,3) chiral BNNTs structures show fairly large changes with respect to the pristine model.