Ab initio Calculations SWNTs and Investigation of Interaction Atoms of Oxygen with that by Computational Calculations
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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.
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Journal title
volume 7 issue 4
pages 5- 12
publication date 2011-02-01
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