A Theoretical Investigation of ZnO Nanotubes: Size and Diameter

Title:A Theoretical Investigation of ZnO Nanotubes: Size and Diameter

Volume: 3 Issue: 4

Author(s): 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:

Keywords: Nanotubes, ab initio, semiempirical, zinc oxide.

Abstract: 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 d_Zn-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.

Cite this article as:

Moraes de Eduardo, Gargano Ricardo, Politi R. dos Santos José, Castro A. S. de Elton, Santos Divino dos José, Longo Elson, Taft A. C. and Martins B. L. João, A Theoretical Investigation of ZnO Nanotubes: Size and Diameter, Current Physical Chemistry 2013; 3 (4) . https://dx.doi.org/10.2174/18779468113036660025