Abstract: First-principles computations have been applied to scrutinize the adsorption behavior of Chloroform CHCl3 molecule on the external surface of Ruthenium (Ru) and Nickel (Ni) -doped (8,0) zigzag single-walled carbon nanotubes (SWCNTs) with 10 and 12A°length. Binding energy corresponding to the most stable configuration of CHCl3 on the Ru-doped CNT at the length 10 A°is found to be 9.080 eV which is high typical sensitivity to CHCl3 molecule. In this study, two sensitive nanotube is configured of the CHCl3 molecule by replacing one carbon atome of the SWCNT with Ru and Ni atom. Our results indicate that the adsorption of CHCl3 molecular on pristine carbon nanotube is weak because there is no marked change in the energy gap but Ru- and Ni-doping CNT can lowering the energy gap of CHCl3/CNTs complexes. Our electronic results reveal that there is a notable orbital hybridization among two species in adsorption process being an evidence of strong interaction. For the CHCl3/CNTs complexes, the energy gaps, dipole moments, natural atomic orbital occupancies and global indices are computed. Finally, we reported a novel type of Chloroform sensor that can be used for detecting the presence of CHCl3 molecule.
Saja H. Kareem and Falah H. Hanoon, 2019. Determination of Ru and Ni-Doped Carbon Nanotube as Sensor Identifying CHCl3 Molecular using DFT Method. Research Journal of Applied Sciences, 14: 448-453.