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Doping reaction of some nanotubes with aluminium atom: A thermodynamic PM6 and ONIOM investigation

Zeighami, N ; Sharif University of Technology | 2017

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  1. Type of Document: Article
  2. DOI: 10.13005/ojc/330139
  3. Publisher: Oriental Scientific Publishing Company , 2017
  4. Abstract:
  5. The doping reaction of boron nitride and carbon nanotubes with aluminium atom was theoretically investigated. ONIOM method and PM6 method have been used to evaluate the thermochemistry of doping reactions of single walled boron nitride nanotubes and carbon nanotubes. The enthalpy changes, Gibbs free energy changes, of studied doping reactions were evaluated at different temperatures. All nanotubes were single-walled and finite length with hydrogen saturation in the terminal atoms. The thermodynamic calculations based on the ONIOM and PM6 levels results showed (8,0)CNT is the best candidate for Al-doping reaction.result suggest the aluminum doped boron nitride nanotubes and carbon nanotubes may be considered the proper carries for the drug delivery. © 2017, Oriental Scientific Publishing Company. All rights reserved
  6. Keywords:
  7. Doped nanotubes ; Nanotubes ; ONIOM methods ; Semiempirical method ; Thermodynamic functions
  8. Source: Oriental Journal of Chemistry ; Volume 33, Issue 1 , 2017 , Pages 329-334 ; 0970020X (ISSN)
  9. URL: http://www.orientjchem.org/vol33no1/doping-reaction-of-some-nanotubes-with-aluminium-atom-a-thermodynamic-pm6-and-oniom-investigation