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To explore the possible way of detecting the poisonous gas SO2, we have investigated the interactions between SO2 molecule and modified (8,0) single-walled carbon nanotubes by using the density functional theory (DFT) method. The adsorption energies, interaction distances, changes of geometric and electronic structures were all analyzed to investigate the sensitivity of variety of models of CNTs with...
The adsorption of SO 2 molecules on the surfaces of Ni-doped single-walled zigzag (n,0)CNTs (n=4,5,6, Ni-SWCNTs) has been investigated using density functional theory. The adsorption energies and changes in geometric and electronic structures after the adsorption were analyzed to characterize the sensitivity of Ni-SWCNTs toward SO 2 molecules. Our calculated results showed that Ni-SWCNTs...
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