Title of article :
A computational investigation on NMR Characterization and electronic properties of some zigzag nanotubes
Author/Authors :
Anafcheh, M Department of Chemistry - Shahr-e-Ray Branch - Islamic Azad University, Tehran , Naderi, F Department of Chemistry - Shahr-e-Qods Branch - Islamic Azad University - Shahr-e -Qods, Tehran , Ezatvar, M Department of Chemistry - Shahr-e-Qods Branch - Islamic Azad University - Shahr-e -Qods, Tehran , Masoomi, H Department of Chemistry - Shahr-e-Qods Branch - Islamic Azad University - Shahr-e -Qods, Tehran
Abstract :
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.
Keywords :
BC2N nanotube , Density Functional Theory , NMR , Natural Charge
Journal title :
Astroparticle Physics