Ab Initio Study of Topological Defects in Single Walled Carbon Nanotubes and their Effect on Gas Sensing Mechanism

摘要

We have studied the energetics and charge tranfer of the (10,0) and (6,6) single walled carbon nanotubes with various defects such as monovacancy and Stone-Wales defect and their interaction with the Hydrogen Sulphide gas molecule using Ab Initio based computational method to design Single Walled Carbon Nanotube based gas sensor . We have also investigated the effect of Gold doping in Carbon Nanotubes on the adsorption of Hydrogen Sulphide gas molecule. We demonstrate that the adsorption energy as well as charge transfer is affected by the introduction of defects at the surface of the CNTs resulting in improved sensitivity for the Hydrogen Sulphide gas molecules compared to the pristine CNT.