structural, energetic and electronic characterization of the chiral ...
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Revue Roumaine de Chimie, 2006, 51(2), 141–145
STRUCTURAL, ENERGETIC AND ELECTRONIC CHARACTERIZATION OF THE CHIRAL CARBON-NITRIDE NANOTUBES
Simona RADA and Ioan SILAGHI-DUMITRESCU∗ 1
Departament of Chemistry, “Babeş-Bolyai” University, 1, Kogălniceanu str., Cluj-Napoca, RO-400084, Roumania
Received April 11, 2005
The influence of possible defects of atoms due to deviations from the 1:1 stoichiometry of the chiral carbon-nitride nanotubes on structural, energetic and electronic properties has been considered in this paper. PM3 calculations demonstrate that small quantities of nitrogen (1%) incorporated into the carbon nanotube lead to thermodynamic instability. This doping of the carbon nitrogen nanotubes modifies significantly the bands in the vicinity of the Fermi level and these tubes can behave as semiconductors or insulators. Therefore, doping of tubes by nitrogen may lead to electronic properties that are more controlled by the chemistry (the amount of doping) than by a specific geometry of the tubes.
INTRODUCTION Since their discovery,1 carbon nanotubes and related materials have attracted much interest due to their many exceptional properties. Carbon nanotubes are promising systems for manufacturing of electronic devices, such as transistors, actuators and logic circuits.2-7 The electronic properties of carbon nanotubes exhibit either semiconducting or metallic characteristics depending on their chiralities and diameters.8,9 However, these geometric natures are very difficult to control experimentally, and this restrains the application of the carbon nanotubes. Recently, nitrogen doping of carbon nanotubes has gained increasing attention10, 11. Up to date, only small quantities of nitrogen (
