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

Abstract

The doping reaction of truncated boron nitride and carbon nanotubes with aluminium atom was<br />theoretically investigated. The AM1, PM3, and PM6 semiempirical methods have been used to<br />evaluate the thermochemistry of doping reactions of single walled boron nitride nanotubes and<br />carbon nanotubes. The enthalpy changes, Gibbs free energy changes, and entropy changes of studied<br />doping reactions were evaluated at different temperatures. The AM1 and PM6 results showed Aldoping<br />reaction of (8,0)CNT is exothermic and spontaneous . Among the studied armchair and zigzag<br />nanotubes, AM1 and PM6 calculations reveal that (8,0)CNT is the best candidate for Al-doping<br />reaction.