Computational Studies of [(SnO₂)_n]_m Nanotubes

Title:Computational Studies of [(SnO₂)_n]_m Nanotubes

Volume: 3 Issue: 4

Author(s): J. D. Santos, M. D. Ferreira, J. B. L. Martins, C. A. Taft and E. Longo

Affiliation:

Keywords: SnO₂, nanotubes, DFT.

Abstract: Nanotubes and nanowires are promising materials since they show novel physical-chemical properties and potential applications in many new technologies. SnO₂ is a semiconductor of n-type with a band gap of 3.6 eV at 300K. Nanotubes of tin oxide have been widely studied. SnO₂ nanotubes are known for different applications, e.g., gas sensors, transistors, and solar cells. This semiconductor has been obtained as a nanomaterial with a large number of morphologies and properties. We have built the geometries for the [(SnO₂)_n]_m nanotubes using the structure of the rutile crystal lattice, where n represents the number of SnO₂ units for nanotube layer (n=6,...,30), and m stands for the layer number. The semi-empirical MNDO, DFT-B3LYP-Huzinaga and HF-Huzinaga were used in order to optimize the d_Sn-Sn, d_O-O, d_{Sn- O} interatomic distances. The minimum energies (eV) corresponding to the structures are given as well as the gap (HOMOLUMO) for the variation of three different distances for each unit number of [(SnO₂)_n]_m.

Cite this article as:

Santos D. J., Ferreira D. M., Martins B. L. J., Taft A. C. and Longo E., Computational Studies of [(SnO₂)_n]_m Nanotubes, Current Physical Chemistry 2013; 3 (4) . https://dx.doi.org/10.2174/18779468113036660024