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Issue 39, 2014
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Influence of concentration and position of carboxyl groups on the electronic properties of single-walled carbon nanotubes

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Abstract

The effects of attaching COOH groups at different sites and in various concentrations on electronic and structural properties of (8,0) single-walled carbon nanotubes (SWNT) were investigated using ab initio calculations. The binding energies and the charge transfers between the COOH functional groups and the tube were calculated for several configurations and a novel feature in the electronic structure of these groups was observed. The electronic character of these systems can be modulated by playing with the concentration and the position of the carboxyl groups bonded on the tube wall. The carboxyl groups bound to different carbon atom sub-lattices are more hybridized than those bound in the same one. These results suggested that SWNT–COOH systems are a playground for engineering electronic properties through a proper chemical functionalization which exploit both the attachment site and concentration of functional groups.

Graphical abstract: Influence of concentration and position of carboxyl groups on the electronic properties of single-walled carbon nanotubes

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Publication details

The article was received on 21 May 2014, accepted on 28 Aug 2014 and first published on 29 Aug 2014


Article type: Paper
DOI: 10.1039/C4CP02225D
Citation: Phys. Chem. Chem. Phys., 2014,16, 21602-21608
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    Influence of concentration and position of carboxyl groups on the electronic properties of single-walled carbon nanotubes

    I. V. Lara, I. Zanella, A. G. de Souza Filho and S. Binotto Fagan, Phys. Chem. Chem. Phys., 2014, 16, 21602
    DOI: 10.1039/C4CP02225D

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