Abstract

AL-ANBER, M. A theoretical model for creation of ZnO nanotubes: a semi-empirical thermodynamic study. Rev. Bol. Quim [online]. 2016, vol.33, n.2, pp.81-87. ISSN 0250-5460.

The thermodynamic functions to test the ZnO nanotubes building were investigated by the semi-empirical method PM6 calculations. It was found that the priority to build tetragonal ZnO nanotubes is by tetragonal periodic units (I) and that tetragonal ZnO nanotubes with a N=4 length were more favourable than those constructed by the tetragonal periodic units and than those of one layer (I). Also, hexagonal ZnO nanotubes, which were built from the hexagonal periodic unit (VI), were more spontaneous since they have more spontaneity than the tetragonal ZnO nanotubes. The added part (II) to build the diameters of ZnO nanotubes was the most favourable. It was established that the entropy didn't have a real influence on these building processes.

Keywords : Zinc oxide nanotubes; Nanotubes; Thermodynamic; Semi-empirical method.

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