Title of article :
Ab initio Calculations SWNTs and Investigation of Interaction Atoms of Oxygen with that by Computational Calculations
Author/Authors :
ICia, M Department of Chemistry - Rasht Branch - Islamic Azad University, Rasht , Pourghasem, V Islamic Azad University, Rasht , Niksolat, F Islamic Azad University, Rasht
Abstract :
In this work, theoretical investigations on carbon nanotube with oxygen atom have been carried out by firstprinciples
calculations and density functional theory and hartree fock theory in 3-216 and 6-316 basis sets. The
interaction energy of the oxygen atom to a CNT is calculated. The effects of this substitutions have been
investigated on the during transplantation (10,0) single-walled carbon nanotube with 120 atoms and the effect of
method and basis sets have been investigated on the reaction energy. We observe the interaction energy increase
with increasing oxygen atoms.
Keywords :
Nanotube , Ab initio , Gaussian 98 , Oxygen , Reaction energy
Journal title :
Astroparticle Physics
