Investigation of chemical adsorption of CO, CO2, [12 and NO molecules on inside and outside of single-wall nanotube using HF and DET calculations

Subject Areas : Journal of Physical & Theoretical Chemistry

M.  Keshavarz ¹ (-)
M.  Beheshti ² (-)

Received: 2015-05-30 Accepted : 2015-05-30 Published : 2010-08-01

Keywords: NO adsorption, Cu(] II) surface, DFT. Slab me,

Abstract :

In this research. CO gas molthules were approached to single-wall carbon nanotube (SWNT) and (6,0) CNTsurface from carbon side and oxygen side in three states (top, bridge, centre) and two shapes ( erlica I.horizontal), then adsorption energies were calculated by B3TYP/6-310 B3LYPI3-216" and Hge3-210"methods after that they were compared m order to obtain the most stable adsorption state. OFT and IIF methodswere compared and the better method was selected. Also two basis sets were compared. Besides, the bondlength of gas molecule was changed by CAUSSIAN 03 program and was calculated by B3LYP with the bansset of 3-2I G" for the nanumbe and gas molecules. Next CO, NO. H2 CO: molecules were passed through thenanotube with different intervals and the adsorption energies for SWNT and NO. CO, H1 and (:01 moleculeswere compared and then calculated using B3LY P /6-310 So the same process was repealed for CO moleculesusing basis set 3-21 CS and adsorption energies on the inside and outside surface of the nanotuhe werecompared.