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Journal of Chemistry
Volume 2013 (2013), Article ID 948010, 10 pages
Research Article

Influence of Pyrazine Ring Doping on the 15N and 11B NMR and Electronic Structure Parameters in Zigzag Boron Nitride Nanotube: A DFT Study

Department of Chemistry, Payame Noor University, P.O. Box 19395-4697, Iran

Received 24 June 2012; Accepted 18 November 2012

Academic Editor: André Silva Pimentel

Copyright © 2013 Sattar Arshadi et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


Density functional theory (DFT) calculations have been performed to investigate the properties of the electronic structures of pyrazine-doped boron nitride nanotubes (PD-BNNTs). The structural forms were firstly optimized and then nuclear magnetic resonance (NMR) parameters have been calculated on the optimized structures. The chemical shielding isotropic ( ) and chemical shielding anisotropic ( ) parameters were calculated at the sites of 11B and 15N nuclei in structural forms of BNNT including the perfect (a) model and PD-BNNTs (b), (c), and (d) models. The results indicated that the changes are most significant for those nuclei placed in the nearest neighborhood of the pyrazine-doped ring. The changes of the electronic sites of the N atoms are also more significant than those of the B atoms. The difference of LUMO-HOMO gap for the perfect model was larger than the PD-BNNTs models. Also the atomic charge distribution of N and B atoms has been determined in nanotubes by natural bond orbital (NBO) analysis. All calculations were performed by the B3LYP method and 6-311G** basis set using Gaussian 98 package of program.