Skip to main content
padlock icon - secure page this page is secure

Features of Parametric Point Nuclear Magnetic Resonance of Metals Implantation on Boron Nitride Nanotube by Density Functional Theory/Electron Paramagnetic Resonance

Buy Article:

$106.34 + tax (Refund Policy)

In this study, the isolated boron nitride nanotube has been characterized using the B3LYP exchange-correlation functional of theory by electron paramagnetic resonance of EPR3 basis set. Then the effect of metals such as Li, Na, K, Be, Mg and Ca inside BN nanotube has been investigated. Nuclear Magnetic Resonance (NMR) parameters such as, isotropic chemical shielding, anisotropic chemical shielding, asymmetry, chemical shift anisotropy and total atomic charges of BN nanotube including of metal systems have been calculated with GIAO approximation. It has been shown that the behavior of chemical shift tensor components (isotropic and anisotropic), chemical shift anisotropy, asymmetry and devotion depending on the metal that locating at the center of BN nanotube that some of periodic transformations. Also, Atomic charge have considered to full alternation B, N and metal atoms in BN nanotube determined the active sites of structures. Thermo chemical functions of relative enthalpy (ΔH), entropy (ΔS) and free Gibbs energy (ΔG) have been calculated. Our investigation exhibited that some metal atoms can strongly bind to the BN nanotube to enhance the potential electronic molecular effects of these compounds for various applications.
No Reference information available - sign in for access.
No Citation information available - sign in for access.
No Supplementary Data.
No Article Media
No Metrics


Document Type: Research Article

Publication date: November 1, 2014

More about this publication?
  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
  • Editorial Board
  • Information for Authors
  • Submit a Paper
  • Subscribe to this Title
  • Terms & Conditions
  • Ingenta Connect is not responsible for the content or availability of external websites
  • Access Key
  • Free content
  • Partial Free content
  • New content
  • Open access content
  • Partial Open access content
  • Subscribed content
  • Partial Subscribed content
  • Free trial content
Cookie Policy
Cookie Policy
Ingenta Connect website makes use of cookies so as to keep track of data that you have filled in. I am Happy with this Find out more