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

Abstract

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