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Tuning Nanotube Properties by Functionalization:
Oxygen Additions to Narrow Nanotubes
A Computational Study of Thermodynamic and Kinetic Aspects

Zdenek Slanina*, a, Leszek Stobinskib, Hong-Ming Linb, and Piotr Tomasikc

aInstitute of Chemistry, Academia Sinica,
Taipei 11529, Taiwan - ROC

bDepartment of Materials Engineering, Tatung University
Taipei 104, Taiwan - ROC

cDepartment of Chemistry, University of Agriculture,
Cracow, Poland

This is an abstract for a presentation given at the
10th Foresight Conference on Molecular Nanotechnology


The paper reports a computational study of oxygen additions to narrow nanotubes, i.e., a problem frequently studied with fullerenes. In fact, fullerene oxides were the first observed fullerene derivatives and they have naturally attracted attention of both experiment and theory. C60O has represented a long standing case of experiment-theory disagreement, and there has been a similar problem with C60O2. 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 C36 or C20. In this report we perform calculations of oxygen additions to such model nanotubes capped by fragments of D2d C36, D4d C32, and Ih C20 fullerenic cages (though the computational models have to be rather short). The three models have stoichiometries C84, C80, and C80. 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, i.e., the thermodynamically most convenient structures are produced by oxygen additions to the nanotube tips. Interestingly enough, the lowest energy isomer has the lowest kinetic activation barrier, too.

*Corresponding Address:
Zdenek Slanina
Institute of Chemistry, Academia Sinica
128 Yen-Chiu-Yuan Rd., Sec. 2, Nankang, Taipei 11529, Taiwan - ROC
Phone: 886-2-2789-8614 Fax: 886-2-2783-1237


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