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

Subject Areas : Journal of Physical & Theoretical Chemistry

M. Kia ¹ , V. Pourghasem ² , F. Niksolat ³

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Received: 2015-05-30 Accepted : 2015-05-30 Published : 2011-02-01

Keywords: Nanotube, Ab initio, Gaussian 98, Oxygen, Reaction energy,

Abstract :

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