Ab initio Calculations SWNTs and Investigation of Interaction Atoms of Oxygen with that by Computational Calculations
الموضوعات : Journal of Physical & Theoretical Chemistry
M. Kia
1
(-)
V. Pourghasem
2
(-)
F. Niksolat
3
(-)
الکلمات المفتاحية: Nanotube, Ab initio, Gaussian 98, Oxygen, Reaction energy,
ملخص المقالة :
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.
