Modelo teórico de nanotubos de óxido de zinco

Abstract

Theoretical model of the oxide of the zinc nanotube present the ZnO nanotubes of the diameter and heights different being used the quantum mechanics methods semiempirical am1 and abinitio RHF with the bases 321G and 631G. the bond distance zinc and oxygen found are of the 1,960 Å and 2,000 Å for several nanotubes in the armchair and zigzag structure. it was verified that the binding energies is more stable for nanotubes of the diameter and heights larger in the armchair structure. with relationship electronics properties, it was verified that the armchair nanotubes have charges uniform distribution, or be, the molecule is nonpolar and have a gap of the approximately 9,000 eV. for zigzag structure it was verified that there be a differentiated charges distribution in the extremities, generating a polar molecule and a gap of the approximately 2,000 eV. it was also studied armchair and zigzag nanotubes interaction with H2 and co molecules, in which was observed molecules adsorption in the nanotubes of the surface.