Doping finite-length carbon and boron nitride nanotubes with aluminium atom: A thermodynamic semiempirical investigation




The doping reaction of truncated boron nitride and carbon nanotubes with aluminium atom was
theoretically investigated. The AM1, PM3, and PM6 semiempirical methods 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, and entropy changes of studied
doping reactions were evaluated at different temperatures. The AM1 and PM6 results showed Aldoping
reaction of (8,0)CNT is exothermic and spontaneous . Among the studied armchair and zigzag
nanotubes, AM1 and PM6 calculations reveal that (8,0)CNT is the best candidate for Al-doping