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

Subject Areas : Journal of Physical & Theoretical Chemistry

Nasrin Zeighami ¹ , Asadollah Boshra ² , Mohammad Reza Gholami ³ , Mehran Aghaie ⁴

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Received: 2014-09-06 Accepted : 2014-09-06 Published : 2014-09-01

Keywords: Semiempirical methods, Doped nanotubes, Thermodynamic functions,

Abstract :

The doping reaction of truncated boron nitride and carbon nanotubes with aluminium atom wastheoretically investigated. The AM1, PM3, and PM6 semiempirical methods have been used toevaluate the thermochemistry of doping reactions of single walled boron nitride nanotubes andcarbon nanotubes. The enthalpy changes, Gibbs free energy changes, and entropy changes of studieddoping reactions were evaluated at different temperatures. The AM1 and PM6 results showed Aldopingreaction of (8,0)CNT is exothermic and spontaneous . Among the studied armchair and zigzagnanotubes, AM1 and PM6 calculations reveal that (8,0)CNT is the best candidate for Al-dopingreaction.