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:
journal of physical & theoretical chemistryISSN
volume 7
issue 4 2011
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