A comparative study adsorption properties of CCl2O on (6, 0) AlN and C Czigzag Single-walled nanotubes:A density functional calculations

The behavior of the phosgene (CCl2O) adsorbed on the external surface of H-Capped (6,0) AlN and C-C zigzag Single-walled nanotubes was studied by using density functional calculations. Geometry optimizations were carried out at the B3LYP/6-31G* level of theory using the Gaussian 03 suite of programs. We present the nature of the phosgene interaction in selected sites of the nanotubes. Our results show the C-C nanotubes cannot significantly detect phosgene. The calculated binding energy of the AlN (6,0) single-walled AlN nanotubes, indicated that phosgenecan be adsorbed significantly on the Al sites and these nanotubes can therefore be used for phosgene storage. Binding energies corresponding to adsorption of phosgene on the Al site in the (6,0) single-walled AlN nanotubes was calculated as (-299.044hartree or -187650.11 k.cal/mol or -8137.466ev). The calculated binding energies for Phosgene in o-down orientation on surface AlN nanotubes higher than that adsorption on surface C-C nanotubes. We also report the effects of phosgene adsorption on electronics properties of the nanotubes

کلیدواژه ها:

AlN ، phosgene ، DFT ، Binding Energy ، adsorption