Study of Structural and Electronic Properties of Doped group ɪɪɪ (B, Al, Ga and In ) on (6, 3) Chiral CNTs

Electronic structure properties including bond lengths, bond angles, dipole moments (μ), energies, band gaps, ,NBO, NMR parameters of the isotropic and anisotropic chemical shielding parameters for the sites of various atoms were calculated using density functional theory for B, Al, Ga, In doped (6,3) Chiral CNTs . The calculations indicated that average bond lengths were as: C-In > C- Ga > C- Al > C-B. The dipole moments for B, Al, Ga, In doped (6, 3) Chiral CNTs structures show fairly large changes with respect to the pristine model. The delocalization energy corresponding to the transfer of electrons from the bonding orbital of C26 (σ) to antibonding orbital (σ*) of Al, In are lower than that of the energy corresponding to the transfer of electron from the bonding orbital of C26 (σ) to the antibonding orbital of Ga.