Structural Chemistry

, Volume 21, Issue 3, pp 573–581 | Cite as

Exploring the structural and electronic properties of nitrogen-containing exohydrogenated carbon nanotubes: a quantum chemistry study

  • M. Leonor Contreras
  • Diego Avila
  • José Alvarez
  • Roberto Rozas
Original Research


Saturated nanotubes consisting of 2–10 and 20 layers of cyclic units of six-membered rings, each one having a pyrimidine-like framework (i.e., –C–C–C–N–C–N–), were studied by quantum chemistry methods using Density Functional Theory (DFT) at the B3LYP/6-31G* level of theory. Four different nanotube (NT) configurations were theoretically studied in this work. They were formed by covalently arranging each layer over the other, with uniform relative rotations of 0°, 60°, 120°, and 180° with respect to each of the layers. Different structures can be created by modulating the relative rotation as layers are added to the main nanostructure. NTs with a relative rotation of 60° showed both greater stabilities and highest potential for catalytic activity. All of them showed band gaps of around 0.2 eV. Charges and other properties can be controlled by appropriate layer arrangement. The studied families of NTs have a very small diameter and could find potential applications in chemistry, physics, and medicine.


Exohydrogenated pyrimidine nanotubes Electronic properties Nitrogen-containing nanotubes DFT nanotube band gaps Formation energies 



This study was partially supported by the Direction of Scientific and Technological Research DICYT-USACH project Nr 060742CF and by the SDT-USACH project Nr CIA 2981. In addition, the central cluster of the Faculty of Chemistry and Biology and the VRID of the University of Santiago de Chile are acknowledged for allocating computational resources.

Supplementary material

11224_2010_9587_MOESM1_ESM.doc (312 kb)
(DOC 313 kb)


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Copyright information

© Springer Science+Business Media, LLC 2010

Authors and Affiliations

  • M. Leonor Contreras
    • 1
  • Diego Avila
    • 2
  • José Alvarez
    • 2
  • Roberto Rozas
    • 1
  1. 1.Department of Environmental Sciences, Faculty of Chemistry and BiologyUniversity of Santiago de Chile, UsachSantiago-33Chile
  2. 2.Department of Information Technology, Faculty of EngineeringUniversity of Santiago de Chile, UsachSantiago-33Chile

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