Abstract Submitted to the    CCTN09 Symposium:

Influence of nitrogen doping on the radial breathing mode in carbon nanotubes

Iann C. Gerber ¹, Pascal Puech ², Anis Gannouni ¹, Wolfgang Bacsa ²

¹ INSA, UPS, CNRS, Universite de Toulouse, LPCNO 135 Avenue de Rangueil, F-31077 Toulouse, France
² UPS, CNRS, Universite de Toulouse, CEMES 29 rue Jeanne Marvig, F-31055 Toulouse, France

igerber@insa-toulouse.fr

VII. Chemical Modification of Nanotubes

Using density functional theory and a spring constant model we have calculated the change of the radial breathing frequency as a function of nitrogen substitution and concentration. The calculations show that the stable substitution configurations do not favor the formation of nitrogen-nitrogen bonds at low concentration in zig-zag tubes and that the radial breathing frequency depends strongly on the substitution site in the tube. Considering the local symmetry of the radial breathing mode and zone center optical phonons in graphene, we find the ratio of the two frequencies is determined by the ratio of the carbon-carbon bond length and tube diameter.

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