Functionality of C(4,4) Carbon Nanotube as Molecular Detector

Alterations in the electronic transport properties of C(4,4) single walled carbon nanotube when an agent is introduced to the outer surface are investigated theoretically. Several chemical agents in this context are investigated. The calculations are performed in two steps: First an optimized geometry for the functionalized carbon nanotube is obtained using semi-empirical calculations at the PM3 level, and then the transport relations are obtained using non equilibrium green-function approach. Gaussian and Transiesta-C simulation packages are used in the calculations correspondingly. The "electrodes" are chosen to be ideal geometry of the particular carbon nanotube, eliminating current quantization effects due to contact region. By varying chemical potential in the electrode regions, an I–V curve is traced for each particular functionalisation. Conductance in carbon nanotubes show a strong dependence on the geometry and aromaticity, both are which altered when the suitable agent is introduced. This dependence results in rather dramatic response in the I–V trace, the current is reduced significantly, and quantization effects are observed, even for a single molecule. However due to chemically stable nature, not all agents form a chemical bond to the surface. Overall, the material is a promising candidate for detector equipment.