Shahram Moradi - Department of Chemistry, North Tehran Branch of Islamic Azad University.
Ramin cheraghali - Department of Chemistry, North Tehran Branch of Islamic Azad University. Faculty of Science, Saveh Branch of Islamic Azad University.
Kokab Keshvari - Department of Chemistry, School of Science, Az Zahra University,Tehran.
Parvin Alizadeh Eslamd - Faculty of Science, Tabriz Branch of Islamic Azad University.

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.

Ab initio, Carbon nanotube, atomic charge, diameter