Electronic structure & Thermodynamic properties of carbon nanotubes obtained by density functional calculations.

We present our ab initio results on carbon nanotubes functionalized with different substitutions (F, OH, Cl) at the two ends of SWCNTs. We investigate the effect of changing substitutions on the atomic charge, NICS, electronic and thermodynamic properties. The results were obtained by ab initio Hatree–Fock level calculations for zigzag (9,0), (10,0), (11,0), (12,0) SWCNTs at 4 layers of each CNT.

Keywords:

Ab initio , Carbon nanotube , atomic charge , diameter