Ab initio Calculations SWNTs and Investigation of Interaction Atoms of Oxygen with that by Computational Calculations
محورهای موضوعی : Journal of Physical & Theoretical ChemistryM. Kia 1 , V. Pourghasem 2 , F. Niksolat 3
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کلید واژه: Nanotube, Ab initio, Gaussian 98, Oxygen, Reaction energy,
چکیده مقاله :
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.
