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

Subject Areas : Journal of Physical & Theoretical Chemistry

M. Anafcheh ¹ , F. Naderi ² , M. Ezatvar ³ , H. Masoomi ⁴

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Received: 2014-09-15 Accepted : 2014-09-15 Published : 2014-07-01

Keywords: BC2N nanotube, Density functional theory, NMR, natural charge,

Abstract :

DFT calculations were applied to evaluate the electronic and magnetic properties of zigzag BC2Nnanotubes based on the 13C, 15N, and 11B NMR parameters and natural charge analysis. Weconsidered three types of zigzag nanotubes, ZZ-1, ZZ-2, and ZZ-3 (n, 0) with n = 8, 12, and 14. Theobtained results indicated the divisions of the electrostatic environments around C nuclei into a fewlayers, consistent with the calculated natural charges on C atoms. There was a good correlationbetween the layers of chemical shielding isotropy as well as anisotropy, >iso, and ?>, and the fivelocal structures around carbon atoms. Successive BN units lead to larger 15N >iso values incomparison with the individual BN units in the ZZ-2(n, 0) and ZZ-3(n, 0)). Slight differences in thevalues of 11B >iso clarified diminutive diversity in the electron densities of boron nuclei, while ?>values indicated the more apparent range of changes.