DFT study of interaction of Agon and Eozin dyeon functionalized single-walled Carbon Carbon Nanotubes

In this investigation the Density Functional Theory (DFT) of electron method is utilized to study the adsorption of, Agmolecule on the surface of (5, 5) , (5, 0)and (6,6) ,(6,0) carbon nanotubes also software has been used to carry outquantum chemistry calculations., the structural and electronic properties of Eozin molecule on functionalized (5,0)zigzag and (5,5) armchair single-walled carbon nanotube was studied in gas phase on the basis of density functionaltheory (DFT). The computational results, which includes, indicate that rich adsorption patterns may result from theinteraction of metal with the carbon nanotubes. Furthermore, covalent interaction of Eozin with single-walled carbonnanotube was investigated and its quantum molecular descriptors and binding energies were calculated. The DFTB3LYP/6-31G** calculations revealed that the binding energies of multi walled carbon nanotube with Eozin havenegative.

Keywords:

density functional theory , zigzag , armchair