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In order to extend our previous theoretical calculations that dealt with the thermochemistry of doping the single walled boron nitride nanotubes, BNNTs, and carbon nanotubes, CNTs, with alminium atoms [1], we have used the AM1, PM3, and PM6 semiempirical methods to investigate the interaction of the tacrine molecule (a drug for the treatment of Alzheimer's disease) with the side-walls of aluminum doped boron nitride and carbon nanotubes in thermodynamic views. At first, the frequency calculations were carried out to confirm the stability of the involved structures. In addition, the theoretical thermodynamic study of tacrine adsorption onto the considered nanotubes was performed and the... 

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...