Studying and Comparing Sensing Capability of Single Walled Carbon Nanotubes for Adsorption of O 2 and N 2 Gases Using DFT

In this study sensing capability of single walled carbon nanotubes (SWCNTs), of both zigzag (5, 0) and armchair (4, 4) models were investigated for adsorption of O2 and N2 molecules were investigated using density functional theory (DFT) method. Using this computational method, it is possible to obtain much more data to apply in medical science and industrial technologies. Geometrical optimization have carried out using standard set and B3LYP/6-311G* basis set of Gaussian 98 program. Those parts of SWCNT which have demonstrated more contribution in adsorption energy, ΔEads (eV) were studied and compared. Electronic configurations were discussed and the results were interpreted.

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