Quantum-chemical model evaluations of thermodynamics and kinetics of oxygen atom additions to narrow nanotubes

Zdeněk Slanina, Leszek Stobinski, Piotr Tomasik, Hong Ming Lin, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review

31 Scopus citations

Abstract

This paper reports a computational study of oxygen additions to narrow nanotubes, a problem frequently studied with fullerenes. In fact, fullerene oxides were the first observed fullerene derivatives, and they have naturally attracted the attention of both experiment and theory. C 60O had represented a long-standing case of experiment-theory disagreement, and there has been a similar problem with C 60O 2. The disagreement has been explained by kinetic rather than thermodynamic control. In this paper a similar computational approach is applied to narrow nanotubes. Recently, very narrow nanotubes have been observed with a diameter of 5 Å and even with a diameter of 4 Å. It has been supposed that the narrow nanotubes are closed by fragments of small fullerenes like C 36 or C 20. In this report we perform calculations for oxygen additions to such model nanotubes capped by fragments of D 2d C 36, D 4d C 32, and I h C 20 fullerenic cages (though the computational models have to be rather short). The three models have the following carbon contents: C 84, C 80, and C 80. Both thermodynamic enthalpy changes and kinetic activation barriers for oxygen addition to six selected bonds are computed and analyzed. The lowest isomer (thermodynamically the most stable) is never of the 6/6 type, that is, the enthalpically favored structures are produced by oxygen additions to the nanotube tips. Interestingly enough, the lowest energy isomer has, for the D 2d C 36 and D 4d C 32 cases, the lowest kinetic activation barrier as well.

Original languageEnglish (US)
Pages (from-to)193-198
Number of pages6
JournalJournal of Nanoscience and Nanotechnology
Volume3
Issue number1-2
DOIs
StatePublished - Feb 1 2003

Keywords

  • Chemisorption
  • Functionalization
  • Gas Sensors
  • Molecular Electronics
  • Narrow Nanotubes
  • Oxygen Additions
  • Quantum-Chemical Modeling
  • Thermodynamic and Kinetic Control

ASJC Scopus subject areas

  • Bioengineering
  • Chemistry(all)
  • Biomedical Engineering
  • Materials Science(all)
  • Condensed Matter Physics

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