Armchair carbon nanotubes (n,n) with n = 5, 6, 7, 9 and 10 saturated with hydrogen at the ends was studied using semi-empirical PM6 methods. Our results allowed sorting out the considered CNTs by decreasing molecular polarizability value. To understand this phenomenon in the context of molecular orbital picture, the molecular HOMOs and molecular LUMOs energies were examined. An excellent agreement between the PM6 polarizability value and the number of carbon atoms in armchair-CNTs gave a correlation coefficient of 0.99. The study revealed that the Armchair carbon nanotubes had large polarizabilities values and hence, may have potential applications in the development of non linear optical materials.

Key words: NLO, CNT, Polarizability, HOMO-LUMO, BLA.

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