Ab initio Calculations SWNTs and Investigation of Interaction Atoms of Oxygen with that by Computational Calculations

In this work, theoretical investigations on carbon nanotube with oxygen atom have been carried out by firstprinciples calculations and density functional theory and hartree fock theory in 3-216 and 6-316 basis sets. The interaction energy of the oxygen atom to a CNT is calculated. The effects of this substitutions have been investigated on the during transplantation (10,0) single-walled carbon nanotube with 120 atoms and the effect of method and basis sets have been investigated on the reaction energy. We observe the interaction energy increase with increasing oxygen atoms.