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doped-nanotubes
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Doping reaction of some nanotubes with aluminium atom: A thermodynamic PM6 and ONIOM investigation
, Article Oriental Journal of Chemistry ; Volume 33, Issue 1 , 2017 , Pages 329-334 ; 0970020X (ISSN) ; Gholami, M. R ; Boshra, A ; Sharif University of Technology
Oriental Scientific Publishing Company
2017
Abstract
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...