A computational investigation on NMR Characterization and electronic properties of some zigzag nanotubes

DFT calculations were applied to evaluate the electronic and magnetic properties of zigzag BC2N nanotubes based on the 13C, 15N, and 11B NMR parameters and natural charge analysis. We considered three types of zigzag nanotubes, ZZ-1, ZZ-2, and ZZ-3 (n, 0) with n = 8, 12, and 14. The obtained results indicated the divisions of the electrostatic environments around C nuclei into a few layers, consistent with the calculated natural charges on C atoms. There was a good correlation between the layers of chemical shielding isotropy as well as anisotropy, >iso, and ?>, and the five local structures around carbon atoms. Successive BN units lead to larger 15N >iso values in comparison with the individual BN units in the ZZ-2(n, 0) and ZZ-3(n, 0)). Slight differences in the values of 11B >iso clarified diminutive diversity in the electron densities of boron nuclei, while ?> values indicated the more apparent range of changes.