Adsorption of Carbon Monoxide on a (6, 6) Armchair Carbon Nanotube: Ab initio Study

Perhaps the more interesting nanostructures with large application potential, from transistors to probes, are carbon nanotubes. One of the most widely uses of these nanostructures are their applications as gas detector, which is an important application in the field se of environmental technologies. The present work studies the adsorption of carbon monoxide on a (6, 6) armchair carbon nanotube .Two possible states were investigated; approaching CO from outside to the CNT and from inside of it. The results show that approaching the gas molecule has an exothermic nature which can be seen clearly when the CO molecule approaches toward CNT from outside. Investigation of NMR parameters showed that approaching CO from outside of the CNT has a general effect on all of the CNT atoms while there is no such an effect in the other case.