Abstract
The electronic-energy characteristics of the adsorption of the oxygen molecule in the ground triplet and excited singlet states on the surface of chiral and achiral single-walled carbon nanotubes were studied by semiempirical MNDO and PM3 quantum-chemical methods using the molecular cluster model with boundary pseudoatoms. The energies of dissociative adsorption of molecular oxygen on the surface of nanotubes were calculated. The chiral effect of the dissociative adsorption of the O2 molecule was predicted and studied. The diameters of the carbon nanotubes that adsorb molecular oxygen most effectively were predicted. A physical rationale of the obtained dependences was presented.
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