ISSN : 0970 - 020X, ONLINE ISSN : 2231-5039
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Abstract

Doping Reaction of some Nanotubes with Aluminium Atom: A Thermodynamic PM6 and ONIOM Investigation

Nasrin Zeighami1,2, Mohammad Reza Gholamiand  Asadollah Boshra4

DOI : http://dx.doi.org/10.13005/ojc/330139


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 may be considered the proper carries for the drug delivery.

Keywords:

ONIOM methods; Semiempirical method; Nanotubes; Doped nanotubes; Thermodynamic functions

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