عنوان مقاله [English]
In this paper, the effect of Pd decorated Carbon nanotube system for Carbon monoxide gas sensor applications was studied. Various positions of Pd atom and CO molecule have been considered and investigated using ab initio atomic simulator software (Siesta and Quantumwise (to obtain the most appropriate structure for enhancing the sensitivity of Carbon nanotubes. According to the simulation results, the most stable configuration of Pd atom and CO molecule are obtained while Pd atoms stand parallel to the CNT with no carbon vacancy on and CO molecule approaches the Carbon nanotube with its Carbon atom. Results indicate that the obtained structure can be considered as an interesting candidate for gas sensing devices.