DFT study of interaction of Ag on and Eozin dye on functionalized single-walled Carbon Carbon Nanotubes
کد مقاله : 1211-PHYSCHEM20
میترا مقدری *
چکیده مقاله:
In this investigation the Density Functional Theory (DFT) of electron method is utilized to study the adsorption of, Ag molecule on the surface of (5, 5) , (5, 0)and (6,6) ,(6,0) carbon nanotubes also software has been used to carry out quantum 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 functional theory (DFT). The computational results, which includes, indicate that rich adsorption patterns may result from the interaction of metal with the carbon nanotubes. Furthermore, covalent interaction of Eozin with single-walled carbon nanotube was investigated and its quantum molecular descriptors and binding energies were calculated. The DFT B3LYP/6-31G** calculations revealed that the binding energies of multi walled carbon nanotube with Eozin have negative.
کلیدواژه ها:
density functional theory, zigzag, armchair
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