Current Physical Chemistry

Karl J. Jalkanen  
Gilead Sciences,Inc.
San Dimas, CA


A Theoretical Investigation of ZnO Nanotubes: Size and Diameter

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: Universidade de Brasília, Laboratório de Química Computacional, IQ, CP 4478, Brasília, DF, CEP 70904970, Brazil.

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


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.

Order Reprints Order Eprints Rights & PermissionsPrintExport

Article Details

Page: [400 - 407]
Pages: 8
DOI: 10.2174/18779468113036660025