Nuclear Magnetic Resonance Parameters of Pure and Diborinin-Doped (6,0) Single-Walled Zigzag BNNT : DFT Study
Joint Authors
Abedini, Saboora
Alipour Zaghmarzi, Fatemeh
Arshadi, Sattar
Asghari, Ameneh
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-9, 9 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-11-20
Country of Publication
Egypt
No. of Pages
9
Main Subjects
Abstract EN
A computational study on the basis of density functional theory (DFT) calculations has been performed to investigate the properties of the electronic structure of (6,0) zigzag boron nitride nanotubes and two models ((a) and (b)) of diborinin-doped boron nitride nanotubes (DBD-BNNTs).
The calculated structural energies yield similar values for two models of DBD-BNNTs.
Isotropic (CSI) and anisotropic (CSA) chemical shielding parameters of the optimized BNNT and DBD-BNNTs are calculated.
The results illustrate that the changes in chemical shielding tensors of 11B and 15N nuclei are more significant in the nearest neighborhood of the diborinin ring due to doping process.
The changes of the electronic sites of the N atoms are also more significant than those of the B atoms.
The dipole moments of the diborinin-doped BNNT structures show changes with respect to the pristine model.
It is clear that the doping of diborinin ring decreases the energy gaps of the pure BNNT.
For the pure model, the HOMO is located on the nitrogen atoms, and the LUMO is uniformly distributed throughout the B–N bonds.
In contrast, for the diborinin-doped models, the majority of the HOMO and LUMO are located at the diborinin-doped regions.
American Psychological Association (APA)
Arshadi, Sattar& Abedini, Saboora& Asghari, Ameneh& Alipour Zaghmarzi, Fatemeh. 2012. Nuclear Magnetic Resonance Parameters of Pure and Diborinin-Doped (6,0) Single-Walled Zigzag BNNT : DFT Study. Journal of Chemistry،Vol. 2013, no. 2013, pp.1-9.
https://search.emarefa.net/detail/BIM-470893
Modern Language Association (MLA)
Arshadi, Sattar…[et al.]. Nuclear Magnetic Resonance Parameters of Pure and Diborinin-Doped (6,0) Single-Walled Zigzag BNNT : DFT Study. Journal of Chemistry No. 2013 (2013), pp.1-9.
https://search.emarefa.net/detail/BIM-470893
American Medical Association (AMA)
Arshadi, Sattar& Abedini, Saboora& Asghari, Ameneh& Alipour Zaghmarzi, Fatemeh. Nuclear Magnetic Resonance Parameters of Pure and Diborinin-Doped (6,0) Single-Walled Zigzag BNNT : DFT Study. Journal of Chemistry. 2012. Vol. 2013, no. 2013, pp.1-9.
https://search.emarefa.net/detail/BIM-470893
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-470893