A Theoretical Investigation of ZnO Nanotubes: Size and Diameter
Eduardo de Moraes, Ricardo Gargano, José R. dos Santos Politi, Elton A. S. de Castro, José Divino dos Santos, Elson Longo, C. A. Taft and João B. L. Martins
Affiliation: Universidade de Brasília, Laboratório de Química Computacional, IQ, CP 4478, Brasília, DF, CEP 70904970, Brazil.
We have studied zinc oxide single-walled nanotubes and the effects of increasing the diameter of the nanotube
and the size along its c-axis. The armchair and zigzag structures were calculated using the semiempirical AM1 and ab
initio RHF/3-21G method. The Zn-O distance was optimized in order to search for the stable structure minimum energy.
The structure of minimum energy for the dZn-O distance is used for the analysis of energy variation, gap (HOMO-LUMO)
and charge values. Our results show that increasing the nanotube size the Zn-O distance tends to 1.96Å and 2.0Å for the
armchair and zigzag nanotubes near the experimental bulk value, respectively.
Keywords: Nanotubes, ab initio, semiempirical, zinc oxide.
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